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

C28H29BrN4O — CID 124814031

IUPAC(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C28H29BrN4O/c1-20-8-10-21(11-9-20)17-30-28(34)22-5-4-16-32(18-22)19-27-31-25-6-2-3-7-26(25)33(27)24-14-12-23(29)13-15-24/h2-3,6-15,22H,4-5,16-19H2,1H3,(H,30,34)/t22-/m1/s1
InChIKeyKEFBMZZMVLUURB-JOCHJYFZSA-N
MW517.47 g/mol
LogP5.62
Rot. Bonds6

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

(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 124814031) has the molecular formula C28H29BrN4O and a molecular weight of 517.47 g/mol. Its IUPAC name is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID124814031
Molecular FormulaC28H29BrN4O
Molecular Weight517.47 g/mol
Exact Mass516.15
IUPAC Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C28H29BrN4O/c1-20-8-10-21(11-9-20)17-30-28(34)22-5-4-16-32(18-22)19-27-31-25-6-2-3-7-26(25)33(27)24-14-12-23(29)13-15-24/h2-3,6-15,22H,4-5,16-19H2,1H3,(H,30,34)/t22-/m1/s1
InChIKeyKEFBMZZMVLUURB-JOCHJYFZSA-N
XLogP5.62
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 ≤ 55.62
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-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124813415
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 124781631
(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-(3-methylphenyl)piperidine-3-carboxamide
CID 124805511
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124792661
N-[(4-bromophenyl)methyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124782733
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124785882
(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]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide
CID 124795278
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 124814031) is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is KEFBMZZMVLUURB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29BrN4O/c1-20-8-10-21(11-9-20)17-30-28(34)22-5-4-16-32(18-22)19-27-31-25-6-2-3-7-26(25)33(27)24-14-12-23(29)13-15-24/h2-3,6-15,22H,4-5,16-19H2,1H3,(H,30,34)/t22-/m1/s1.
What are the key properties of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 5.62, 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-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124814031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).