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Summary Geometry Related PDB entries

XN4

Summary

Name:	(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Formula:	C26 H28 Cl F3 N4 O2
Formal charge:	0
Formula weight:	520.974 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
OpenEye OEToolkits	2.0.7	(5~{S})-5-butyl-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethyloxy)phenyl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C26H28ClF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKey	InChI	1.03	POBHWQSJZMJUAH-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
SMILES	CACTVS	3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F

222415

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