(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide

C29H31BrN4O — CID 124914151

IUPAC(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
SMILESCCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C29H31BrN4O/c1-2-9-21-10-3-4-14-25(21)32-29(35)22-11-8-17-33(19-22)20-28-31-26-15-5-6-16-27(26)34(28)24-13-7-12-23(30)18-24/h3-7,10,12-16,18,22H,2,8-9,11,17,19-20H2,1H3,(H,32,35)/t22-/m1/s1
InChIKeyWCEWYHQHGVRDEW-JOCHJYFZSA-N
MW531.50 g/mol
LogP6.59
Rot. Bonds7

About (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide

(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide (PubChem CID 124914151) has the molecular formula C29H31BrN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
PubChem CID124914151
Molecular FormulaC29H31BrN4O
Molecular Weight531.50 g/mol
Exact Mass530.17
IUPAC Name(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
SMILESCCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C29H31BrN4O/c1-2-9-21-10-3-4-14-25(21)32-29(35)22-11-8-17-33(19-22)20-28-31-26-15-5-6-16-27(26)34(28)24-13-7-12-23(30)18-24/h3-7,10,12-16,18,22H,2,8-9,11,17,19-20H2,1H3,(H,32,35)/t22-/m1/s1
InChIKeyWCEWYHQHGVRDEW-JOCHJYFZSA-N
XLogP6.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 124817199
(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-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 124785717
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124785350
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 124785962
(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,N-dibutylpiperidine-3-carboxamide
CID 124825872
[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
CID 124914112
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 124785566
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124785882

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide (CID 124914151) is (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide is CCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1.
What is the InChIKey of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
The InChIKey is WCEWYHQHGVRDEW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31BrN4O/c1-2-9-21-10-3-4-14-25(21)32-29(35)22-11-8-17-33(19-22)20-28-31-26-15-5-6-16-27(26)34(28)24-13-7-12-23(30)18-24/h3-7,10,12-16,18,22H,2,8-9,11,17,19-20H2,1H3,(H,32,35)/t22-/m1/s1.
What are the key properties of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124914151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).