POJ

N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea

Created:	2019-08-16
Last modified:	2020-08-19

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1 entries where POJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	1
Bond Count	65
Aromatic Bond Count	12

2D diagram of POJ

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Chemical Component Summary
Name	N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[4-[(2~{S})-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
Formula	C₂₃ H₂₇ F₃ N₄ O₄ S
Molecular Weight	512.545
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[CH]3CN4CCOCC4)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3CN4CCOCC4
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[C@H]3CN4CCOCC4)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC[C@H]3CN4CCOCC4
InChI	InChI	1.03	InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
InChIKey	InChI	1.03	ZPMULUKHFNMJPF-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	135144027

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