(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

C28H29BrN4O — CID 124792661

IUPAC(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C28H29BrN4O/c1-19-7-5-8-20(2)27(19)31-28(34)21-9-6-16-32(17-21)18-26-30-24-10-3-4-11-25(24)33(26)23-14-12-22(29)13-15-23/h3-5,7-8,10-15,21H,6,9,16-18H2,1-2H3,(H,31,34)/t21-/m0/s1
InChIKeyCOWXHSMJWFTCHC-NRFANRHFSA-N
MW517.47 g/mol
LogP6.26
Rot. Bonds5

About (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 124792661) has the molecular formula C28H29BrN4O and a molecular weight of 517.47 g/mol. Its IUPAC name is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
PubChem CID124792661
Molecular FormulaC28H29BrN4O
Molecular Weight517.47 g/mol
Exact Mass516.15
IUPAC Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C28H29BrN4O/c1-19-7-5-8-20(2)27(19)31-28(34)21-9-6-16-32(17-21)18-26-30-24-10-3-4-11-25(24)33(26)23-14-12-22(29)13-15-23/h3-5,7-8,10-15,21H,6,9,16-18H2,1-2H3,(H,31,34)/t21-/m0/s1
InChIKeyCOWXHSMJWFTCHC-NRFANRHFSA-N
XLogP6.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.26
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)-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-(3-methylphenyl)piperidine-3-carboxamide
CID 124805511
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124836000
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124814031
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 124817199
(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]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide
CID 124795278
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 124835301

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (CID 124792661) is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(C)c1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is COWXHSMJWFTCHC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29BrN4O/c1-19-7-5-8-20(2)27(19)31-28(34)21-9-6-16-32(17-21)18-26-30-24-10-3-4-11-25(24)33(26)23-14-12-22(29)13-15-23/h3-5,7-8,10-15,21H,6,9,16-18H2,1-2H3,(H,31,34)/t21-/m0/s1.
What are the key properties of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 6.26, 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-(2,6-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124792661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).