(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide

C26H31BrN4O — CID 124785962

IUPAC(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C26H31BrN4O/c27-20-9-6-12-22(16-20)31-24-14-5-4-13-23(24)29-25(31)18-30-15-7-8-19(17-30)26(32)28-21-10-2-1-3-11-21/h4-6,9,12-14,16,19,21H,1-3,7-8,10-11,15,17-18H2,(H,28,32)/t19-/m0/s1
InChIKeyNLYOOHZCQRPYDN-IBGZPJMESA-N
MW495.47 g/mol
LogP5.45
Rot. Bonds5

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

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide (PubChem CID 124785962) has the molecular formula C26H31BrN4O and a molecular weight of 495.47 g/mol. Its IUPAC name is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
PubChem CID124785962
Molecular FormulaC26H31BrN4O
Molecular Weight495.47 g/mol
Exact Mass494.17
IUPAC Name(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C26H31BrN4O/c27-20-9-6-12-22(16-20)31-24-14-5-4-13-23(24)29-25(31)18-30-15-7-8-19(17-30)26(32)28-21-10-2-1-3-11-21/h4-6,9,12-14,16,19,21H,1-3,7-8,10-11,15,17-18H2,(H,28,32)/t19-/m0/s1
InChIKeyNLYOOHZCQRPYDN-IBGZPJMESA-N
XLogP5.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 124817199
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124813415
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 124835301
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 124785717
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124914151
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 124785566
(3R)-N-cyclohexyl-1-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124803554
4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 125113571
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
CID 124825872
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
1-[(3-bromophenyl)methyl]-N-cyclooctylpiperidine-3-carboxamide
CID 43925877

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide (CID 124785962) is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide is O=C(NC1CCCCC1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1.
What is the InChIKey of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide?
The InChIKey is NLYOOHZCQRPYDN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31BrN4O/c27-20-9-6-12-22(16-20)31-24-14-5-4-13-23(24)29-25(31)18-30-15-7-8-19(17-30)26(32)28-21-10-2-1-3-11-21/h4-6,9,12-14,16,19,21H,1-3,7-8,10-11,15,17-18H2,(H,28,32)/t19-/m0/s1.
What are the key properties of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide?
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide is sourced from PubChem (CID 124785962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).