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

C33H31BrN4O2 — CID 124785566

IUPAC(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C33H31BrN4O2/c34-26-11-6-12-28(20-26)38-31-14-5-4-13-30(31)36-32(38)22-37-19-7-10-25(21-37)33(39)35-27-15-17-29(18-16-27)40-23-24-8-2-1-3-9-24/h1-6,8-9,11-18,20,25H,7,10,19,21-23H2,(H,35,39)/t25-/m0/s1
InChIKeyDRLIOSCWJRJHGA-VWLOTQADSA-N
MW595.54 g/mol
LogP7.22
Rot. Bonds8

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

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide (PubChem CID 124785566) has the molecular formula C33H31BrN4O2 and a molecular weight of 595.54 g/mol. Its IUPAC name is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
PubChem CID124785566
Molecular FormulaC33H31BrN4O2
Molecular Weight595.54 g/mol
Exact Mass594.16
IUPAC Name(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C33H31BrN4O2/c34-26-11-6-12-28(20-26)38-31-14-5-4-13-30(31)36-32(38)22-37-19-7-10-25(21-37)33(39)35-27-15-17-29(18-16-27)40-23-24-8-2-1-3-9-24/h1-6,8-9,11-18,20,25H,7,10,19,21-23H2,(H,35,39)/t25-/m0/s1
InChIKeyDRLIOSCWJRJHGA-VWLOTQADSA-N
XLogP7.22
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 124835301
(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-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 124785962
(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
(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
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 124805511
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 125113571

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide (CID 124785566) is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1.
What is the InChIKey of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is DRLIOSCWJRJHGA-VWLOTQADSA-N. The full InChI is InChI=1S/C33H31BrN4O2/c34-26-11-6-12-28(20-26)38-31-14-5-4-13-30(31)36-32(38)22-37-19-7-10-25(21-37)33(39)35-27-15-17-29(18-16-27)40-23-24-8-2-1-3-9-24/h1-6,8-9,11-18,20,25H,7,10,19,21-23H2,(H,35,39)/t25-/m0/s1.
What are the key properties of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide?
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 595.54 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124785566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).