(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide

C32H41BrN4O — CID 124795278

IUPAC(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide
SMILESO=C([C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H41BrN4O/c33-25-17-19-28(20-18-25)37-30-16-8-7-15-29(30)34-31(37)23-35-21-9-10-24(22-35)32(38)36(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h7-8,15-20,24,26-27H,1-6,9-14,21-23H2/t24-/m0/s1
InChIKeyVBTOWVZIGGQYLA-DEOSSOPVSA-N
MW577.61 g/mol
LogP7.49
Rot. Bonds6

About (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide

(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide (PubChem CID 124795278) has the molecular formula C32H41BrN4O and a molecular weight of 577.61 g/mol. Its IUPAC name is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide
PubChem CID124795278
Molecular FormulaC32H41BrN4O
Molecular Weight577.61 g/mol
Exact Mass576.25
IUPAC Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide
SMILESO=C([C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H41BrN4O/c33-25-17-19-28(20-18-25)37-30-16-8-7-15-29(30)34-31(37)23-35-21-9-10-24(22-35)32(38)36(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h7-8,15-20,24,26-27H,1-6,9-14,21-23H2/t24-/m0/s1
InChIKeyVBTOWVZIGGQYLA-DEOSSOPVSA-N
XLogP7.49
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N,N-dicyclohexyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124916392
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
CID 124823906
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124801387
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124792661
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124785882
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 124800412
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 124805511
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124814031
(3R)-N-ethyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
CID 124824164
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 124791223

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide (CID 124795278) is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide is O=C([C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide?
The InChIKey is VBTOWVZIGGQYLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H41BrN4O/c33-25-17-19-28(20-18-25)37-30-16-8-7-15-29(30)34-31(37)23-35-21-9-10-24(22-35)32(38)36(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h7-8,15-20,24,26-27H,1-6,9-14,21-23H2/t24-/m0/s1.
What are the key properties of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide?
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide is sourced from PubChem (CID 124795278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).