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

C29H31BrN4O — CID 124836000

IUPAC(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
SMILESCCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C29H31BrN4O/c1-2-8-21-9-3-4-11-25(21)32-29(35)22-10-7-18-33(19-22)20-28-31-26-12-5-6-13-27(26)34(28)24-16-14-23(30)15-17-24/h3-6,9,11-17,22H,2,7-8,10,18-20H2,1H3,(H,32,35)/t22-/m1/s1
InChIKeyRPGAKFDATPNBEX-JOCHJYFZSA-N
MW531.50 g/mol
LogP6.59
Rot. Bonds7

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

(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide (PubChem CID 124836000) has the molecular formula C29H31BrN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
PubChem CID124836000
Molecular FormulaC29H31BrN4O
Molecular Weight531.50 g/mol
Exact Mass530.17
IUPAC Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
SMILESCCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C29H31BrN4O/c1-2-8-21-9-3-4-11-25(21)32-29(35)22-10-7-18-33(19-22)20-28-31-26-12-5-6-13-27(26)34(28)24-16-14-23(30)15-17-24/h3-6,9,11-17,22H,2,7-8,10,18-20H2,1H3,(H,32,35)/t22-/m1/s1
InChIKeyRPGAKFDATPNBEX-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-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124914151
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124785882
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124785350
(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
(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
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 124817199
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 124835639
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
CID 124823906
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 124786939

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide (CID 124836000) is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide is CCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
The InChIKey is RPGAKFDATPNBEX-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31BrN4O/c1-2-8-21-9-3-4-11-25(21)32-29(35)22-10-7-18-33(19-22)20-28-31-26-12-5-6-13-27(26)34(28)24-16-14-23(30)15-17-24/h3-6,9,11-17,22H,2,7-8,10,18-20H2,1H3,(H,32,35)/t22-/m1/s1.
What are the key properties of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide?
(3R)-1-[[1-(4-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-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124836000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).