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

C27H24BrF3N4O — CID 124785882

IUPAC(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C27H24BrF3N4O/c28-19-11-13-20(14-12-19)35-24-10-4-3-9-23(24)32-25(35)17-34-15-5-6-18(16-34)26(36)33-22-8-2-1-7-21(22)27(29,30)31/h1-4,7-14,18H,5-6,15-17H2,(H,33,36)/t18-/m0/s1
InChIKeyLVJJGECIKPXQRE-SFHVURJKSA-N
MW557.41 g/mol
LogP6.66
Rot. Bonds5

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

(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 124785882) has the molecular formula C27H24BrF3N4O and a molecular weight of 557.41 g/mol. Its IUPAC name is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID124785882
Molecular FormulaC27H24BrF3N4O
Molecular Weight557.41 g/mol
Exact Mass556.11
IUPAC Name(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C27H24BrF3N4O/c28-19-11-13-20(14-12-19)35-24-10-4-3-9-23(24)32-25(35)17-34-15-5-6-18(16-34)26(36)33-22-8-2-1-7-21(22)27(29,30)31/h1-4,7-14,18H,5-6,15-17H2,(H,33,36)/t18-/m0/s1
InChIKeyLVJJGECIKPXQRE-SFHVURJKSA-N
XLogP6.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 56.66
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
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124836000
(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-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
(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-(2-fluorophenyl)piperidine-4-carboxamide
CID 124786939
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124798481
(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,N-dicyclohexylpiperidine-3-carboxamide
CID 124795278
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 124817199

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 124785882) is (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is LVJJGECIKPXQRE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24BrF3N4O/c28-19-11-13-20(14-12-19)35-24-10-4-3-9-23(24)32-25(35)17-34-15-5-6-18(16-34)26(36)33-22-8-2-1-7-21(22)27(29,30)31/h1-4,7-14,18H,5-6,15-17H2,(H,33,36)/t18-/m0/s1.
What are the key properties of (3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 557.41 g/mol, XLogP of 6.66, 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-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 124785882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).