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

C27H26BrClN4O — CID 124781385

IUPAC(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C27H26BrClN4O/c28-21-9-13-23(14-10-21)33-25-6-2-1-5-24(25)31-26(33)18-32-15-3-4-20(17-32)27(34)30-16-19-7-11-22(29)12-8-19/h1-2,5-14,20H,3-4,15-18H2,(H,30,34)/t20-/m1/s1
InChIKeyGJGLIWOKJLUHIJ-HXUWFJFHSA-N
MW537.89 g/mol
LogP5.97
Rot. Bonds6

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

(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 124781385) has the molecular formula C27H26BrClN4O and a molecular weight of 537.89 g/mol. Its IUPAC name is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID124781385
Molecular FormulaC27H26BrClN4O
Molecular Weight537.89 g/mol
Exact Mass536.10
IUPAC Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C27H26BrClN4O/c28-21-9-13-23(14-10-21)33-25-6-2-1-5-24(25)31-26(33)18-32-15-3-4-20(17-32)27(34)30-16-19-7-11-22(29)12-8-19/h1-2,5-14,20H,3-4,15-18H2,(H,30,34)/t20-/m1/s1
InChIKeyGJGLIWOKJLUHIJ-HXUWFJFHSA-N
XLogP5.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.89
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124814031
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 124781631
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124783119
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124813415
N-[(4-bromophenyl)methyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124782733
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 124799226
(3S)-N-(4-chlorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124785999
(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-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124785882
(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]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 124800412

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide (CID 124781385) is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GJGLIWOKJLUHIJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26BrClN4O/c28-21-9-13-23(14-10-21)33-25-6-2-1-5-24(25)31-26(33)18-32-15-3-4-20(17-32)27(34)30-16-19-7-11-22(29)12-8-19/h1-2,5-14,20H,3-4,15-18H2,(H,30,34)/t20-/m1/s1.
What are the key properties of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide?
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 537.89 g/mol, XLogP of 5.97, 6 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-[(4-chlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124781385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).