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

C27H27BrN4O — CID 124805511

IUPAC(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C27H27BrN4O/c1-19-6-4-8-22(16-19)29-27(33)20-7-5-15-31(17-20)18-26-30-24-9-2-3-10-25(24)32(26)23-13-11-21(28)12-14-23/h2-4,6,8-14,16,20H,5,7,15,17-18H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyLULIRUGBZXRONU-FQEVSTJZSA-N
MW503.44 g/mol
LogP5.95
Rot. Bonds5

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

(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 124805511) has the molecular formula C27H27BrN4O and a molecular weight of 503.44 g/mol. Its IUPAC name is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
PubChem CID124805511
Molecular FormulaC27H27BrN4O
Molecular Weight503.44 g/mol
Exact Mass502.14
IUPAC Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C27H27BrN4O/c1-19-6-4-8-22(16-19)29-27(33)20-7-5-15-31(17-20)18-26-30-24-9-2-3-10-25(24)32(26)23-13-11-21(28)12-14-23/h2-4,6,8-14,16,20H,5,7,15,17-18H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyLULIRUGBZXRONU-FQEVSTJZSA-N
XLogP5.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124792661
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124814031
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124836000
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 124835301
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124785882
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 124817199
(3R)-N-(4-bromophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831109
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781343
(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781342

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide (CID 124805511) is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)c1.
What is the InChIKey of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
The InChIKey is LULIRUGBZXRONU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27BrN4O/c1-19-6-4-8-22(16-19)29-27(33)20-7-5-15-31(17-20)18-26-30-24-9-2-3-10-25(24)32(26)23-13-11-21(28)12-14-23/h2-4,6,8-14,16,20H,5,7,15,17-18H2,1H3,(H,29,33)/t20-/m0/s1.
What are the key properties of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 503.44 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 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-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124805511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).