XN4

(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

Created:	2020-12-21
Last modified:	2022-11-09

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1 entries where XN4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	1
Bond Count	67
Aromatic Bond Count	17

2D diagram of XN4

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Chemical Component Summary
Name	(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Systematic Name (OpenEye OEToolkits)	(5~{S})-5-butyl-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethyloxy)phenyl]piperazin-2-one
Formula	C₂₆ H₂₈ Cl F₃ N₄ O₂
Molecular Weight	520.974
Type	NON-POLYMER

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
SMILES	CACTVS	3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(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

Related Resource References

Resource Name	Reference
PubChem	165416318

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