HV9

4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide

Created:	2017-04-20
Last modified:	2018-04-18

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2 entries where HV9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

2D diagram of HV9

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Chemical Component Summary
Name	4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)	1-(4-methylphenyl)sulfonyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]urea
Formula	C₁₈ H₂₀ F₃ N₅ O₃ S
Molecular Weight	443.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27)
InChIKey	InChI	1.03	YEGSVKBKIFWARL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2796155

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.