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

C28H29BrN4O — CID 124835301

IUPAC(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C28H29BrN4O/c1-2-20-12-14-23(15-13-20)30-28(34)21-7-6-16-32(18-21)19-27-31-25-10-3-4-11-26(25)33(27)24-9-5-8-22(29)17-24/h3-5,8-15,17,21H,2,6-7,16,18-19H2,1H3,(H,30,34)/t21-/m1/s1
InChIKeyPDHJNVQIRGFGOZ-OAQYLSRUSA-N
MW517.47 g/mol
LogP6.20
Rot. Bonds6

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

(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide (PubChem CID 124835301) has the molecular formula C28H29BrN4O and a molecular weight of 517.47 g/mol. Its IUPAC name is (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
PubChem CID124835301
Molecular FormulaC28H29BrN4O
Molecular Weight517.47 g/mol
Exact Mass516.15
IUPAC Name(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C28H29BrN4O/c1-2-20-12-14-23(15-13-20)30-28(34)21-7-6-16-32(18-21)19-27-31-25-10-3-4-11-26(25)33(27)24-9-5-8-22(29)17-24/h3-5,8-15,17,21H,2,6-7,16,18-19H2,1H3,(H,30,34)/t21-/m1/s1
InChIKeyPDHJNVQIRGFGOZ-OAQYLSRUSA-N
XLogP6.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124914151
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124813415
(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-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 124785717
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 124785962
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 124805511
[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
CID 124914112
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
CID 124825872
(3R)-N-(4-bromophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831109

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide (CID 124835301) is (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide is CCc1ccc(NC(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)cc1.
What is the InChIKey of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide?
The InChIKey is PDHJNVQIRGFGOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29BrN4O/c1-2-20-12-14-23(15-13-20)30-28(34)21-7-6-16-32(18-21)19-27-31-25-10-3-4-11-26(25)33(27)24-9-5-8-22(29)17-24/h3-5,8-15,17,21H,2,6-7,16,18-19H2,1H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide?
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 6.20, 6 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-(4-ethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124835301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).