5ZJ

6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione

Created:	2021-07-29
Last modified:	2021-11-10

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1 entries where 5ZJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	6

2D diagram of 5ZJ

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Chemical Component Summary
Name	6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)	6-[4-[3-chloranyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
Formula	C₁₆ H₁₄ Cl F₃ N₄ O₃
Molecular Weight	402.756
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(c(Cl)c1)C(F)(F)F
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C16H14ClF3N4O3/c17-11-7-9(1-2-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27)
InChIKey	InChI	1.03	RILFZGUYWVKTMS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	156905885

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