(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C28H31N3O2 — CID 92579643

IUPAC(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H31N3O2/c1-21(2)30-27(33)28(14-7-17-31(20-28)26(32)24-9-4-3-5-10-24)19-22-8-6-11-25(18-22)23-12-15-29-16-13-23/h3-6,8-13,15-16,18,21H,7,14,17,19-20H2,1-2H3,(H,30,33)/t28-/m0/s1
InChIKeyIHAIBKLFCFXLSK-NDEPHWFRSA-N
MW441.58 g/mol
LogP4.74
Rot. Bonds6

About (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92579643) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92579643
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H31N3O2/c1-21(2)30-27(33)28(14-7-17-31(20-28)26(32)24-9-4-3-5-10-24)19-22-8-6-11-25(18-22)23-12-15-29-16-13-23/h3-6,8-13,15-16,18,21H,7,14,17,19-20H2,1-2H3,(H,30,33)/t28-/m0/s1
InChIKeyIHAIBKLFCFXLSK-NDEPHWFRSA-N
XLogP4.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
(3R)-N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579676
(3R)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579562
(3S)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579563
(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579617
(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579902
N-propan-2-yl-1-(1H-pyrazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229653
3-[[3-(3-fluorophenyl)phenyl]methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 110232823
1-(2-methoxyacetyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 110243852
(3R)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579911
(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579910

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92579643) is (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IHAIBKLFCFXLSK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-21(2)30-27(33)28(14-7-17-31(20-28)26(32)24-9-4-3-5-10-24)19-22-8-6-11-25(18-22)23-12-15-29-16-13-23/h3-6,8-13,15-16,18,21H,7,14,17,19-20H2,1-2H3,(H,30,33)/t28-/m0/s1.
What are the key properties of (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).