[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid

C29H32F3N5O3 — CID 68986562

IUPAC[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccc(C(F)(F)F)cc2)c1-c1ccccc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)21-12-10-19(11-13-21)16-22-17-33-14-15-36(22)27(38)25-26(20-6-2-1-3-7-20)37(18-34-25)24-9-5-4-8-23(24)35-28(39)40/h1-3,6-7,10-13,18,22-24,33,35H,4-5,8-9,14-17H2,(H,39,40)/t22-,23+,24+/m1/s1
InChIKeyAZLFIMCNZIAXAK-SGNDLWITSA-N
MW555.60 g/mol
LogP4.98
Rot. Bonds6

About [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid

[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 68986562) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid
PubChem CID68986562
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccc(C(F)(F)F)cc2)c1-c1ccccc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)21-12-10-19(11-13-21)16-22-17-33-14-15-36(22)27(38)25-26(20-6-2-1-3-7-20)37(18-34-25)24-9-5-4-8-23(24)35-28(39)40/h1-3,6-7,10-13,18,22-24,33,35H,4-5,8-9,14-17H2,(H,39,40)/t22-,23+,24+/m1/s1
InChIKeyAZLFIMCNZIAXAK-SGNDLWITSA-N
XLogP4.98
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 68986785
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea
CID 90974988
butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate
CID 86631876
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
CID 90966634
(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
CID 69174907
[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
CID 68990891
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone
CID 70280086

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid (CID 68986562) is [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid is O=C(O)N[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccc(C(F)(F)F)cc2)c1-c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid?
The InChIKey is AZLFIMCNZIAXAK-SGNDLWITSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)21-12-10-19(11-13-21)16-22-17-33-14-15-36(22)27(38)25-26(20-6-2-1-3-7-20)37(18-34-25)24-9-5-4-8-23(24)35-28(39)40/h1-3,6-7,10-13,18,22-24,33,35H,4-5,8-9,14-17H2,(H,39,40)/t22-,23+,24+/m1/s1.
What are the key properties of [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid?
[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 555.60 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68986562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).