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

C26H23BrClFN4O — CID 124781245

IUPAC1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1
InChIInChI=1S/C26H23BrClFN4O/c27-18-4-3-5-20(14-18)33-24-7-2-1-6-23(24)31-25(33)16-32-12-10-17(11-13-32)26(34)30-19-8-9-22(29)21(28)15-19/h1-9,14-15,17H,10-13,16H2,(H,30,34)
InChIKeyDAYNJJASARIKBO-UHFFFAOYSA-N
MW541.85 g/mol
LogP6.43
Rot. Bonds5

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

1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 124781245) has the molecular formula C26H23BrClFN4O and a molecular weight of 541.85 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
PubChem CID124781245
Molecular FormulaC26H23BrClFN4O
Molecular Weight541.85 g/mol
Exact Mass540.07
IUPAC Name1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1
InChIInChI=1S/C26H23BrClFN4O/c27-18-4-3-5-20(14-18)33-24-7-2-1-6-23(24)31-25(33)16-32-12-10-17(11-13-32)26(34)30-19-8-9-22(29)21(28)15-19/h1-9,14-15,17H,10-13,16H2,(H,30,34)
InChIKeyDAYNJJASARIKBO-UHFFFAOYSA-N
XLogP6.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.85
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781343
(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781342
N-benzyl-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124781900
1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 124794466
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 124786939
(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
N-(3,4-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 124830854
(4-benzoylpiperazin-1-yl)-[1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124787780
1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-4-carboxamide
CID 124825837
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 124785566
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide (CID 124781245) is 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is DAYNJJASARIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClFN4O/c27-18-4-3-5-20(14-18)33-24-7-2-1-6-23(24)31-25(33)16-32-12-10-17(11-13-32)26(34)30-19-8-9-22(29)21(28)15-19/h1-9,14-15,17H,10-13,16H2,(H,30,34).
What are the key properties of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 541.85 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 124781245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).