1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide

C27H33FN4O — CID 92716313

IUPAC1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H33FN4O/c1-19-6-2-3-7-23(19)29-26(33)21-14-16-31(17-15-21)27-30-24-8-4-5-9-25(24)32(27)18-20-10-12-22(28)13-11-20/h4-5,8-13,19,21,23H,2-3,6-7,14-18H2,1H3,(H,29,33)/t19-,23+/m0/s1
InChIKeyQKLFCQZCEIIPEH-WMZHIEFXSA-N
MW448.59 g/mol
LogP5.14
Rot. Bonds5

About 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide

1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide (PubChem CID 92716313) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
PubChem CID92716313
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H33FN4O/c1-19-6-2-3-7-23(19)29-26(33)21-14-16-31(17-15-21)27-30-24-8-4-5-9-25(24)32(27)18-20-10-12-22(28)13-11-20/h4-5,8-13,19,21,23H,2-3,6-7,14-18H2,1H3,(H,29,33)/t19-,23+/m0/s1
InChIKeyQKLFCQZCEIIPEH-WMZHIEFXSA-N
XLogP5.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 92716142
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 20882882
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20886797
N-[3-(diethylamino)propyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20882877
N-[1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]cyclohexanecarboxamide
CID 90040198
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 90040854
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20882892
tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
CID 97174261
N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]benzamide
CID 90040249
1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-N-methylpiperidine-4-carboxamide
CID 20886895
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177035

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide (CID 92716313) is 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide is C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
The InChIKey is QKLFCQZCEIIPEH-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-19-6-2-3-7-23(19)29-26(33)21-14-16-31(17-15-21)27-30-24-8-4-5-9-25(24)32(27)18-20-10-12-22(28)13-11-20/h4-5,8-13,19,21,23H,2-3,6-7,14-18H2,1H3,(H,29,33)/t19-,23+/m0/s1.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 92716313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).