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

C28H29N3O2 — CID 92548584

IUPAC(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H29N3O2/c1-2-16-30-27(33)28(15-8-19-31(21-28)26(32)23-9-4-3-5-10-23)20-24-11-6-7-12-25(24)22-13-17-29-18-14-22/h2-7,9-14,17-18H,1,8,15-16,19-21H2,(H,30,33)/t28-/m0/s1
InChIKeyLPMUVECNDAXLPO-NDEPHWFRSA-N
MW439.56 g/mol
LogP4.52
Rot. Bonds7

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

(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92548584) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92548584
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H29N3O2/c1-2-16-30-27(33)28(15-8-19-31(21-28)26(32)23-9-4-3-5-10-23)20-24-11-6-7-12-25(24)22-13-17-29-18-14-22/h2-7,9-14,17-18H,1,8,15-16,19-21H2,(H,30,33)/t28-/m0/s1
InChIKeyLPMUVECNDAXLPO-NDEPHWFRSA-N
XLogP4.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548623
(3R)-1-propanoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850919
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide
CID 92548543
1-benzoyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110243797
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231726
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92548596
N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232433
1-(2-methylcyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231872
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92548584) is (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is LPMUVECNDAXLPO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-2-16-30-27(33)28(15-8-19-31(21-28)26(32)23-9-4-3-5-10-23)20-24-11-6-7-12-25(24)22-13-17-29-18-14-22/h2-7,9-14,17-18H,1,8,15-16,19-21H2,(H,30,33)/t28-/m0/s1.
What are the key properties of (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92548584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).