(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide

C28H29N3O2 — CID 92548596

IUPAC(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1
InChIInChI=1S/C28H29N3O2/c1-2-16-30-27(33)28(15-7-18-31(21-28)26(32)25-10-6-17-29-20-25)19-22-11-13-24(14-12-22)23-8-4-3-5-9-23/h2-6,8-14,17,20H,1,7,15-16,18-19,21H2,(H,30,33)/t28-/m0/s1
InChIKeyGZGBSHGBXYZODE-NDEPHWFRSA-N
MW439.56 g/mol
LogP4.52
Rot. Bonds7

About (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide

(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide (PubChem CID 92548596) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
PubChem CID92548596
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1
InChIInChI=1S/C28H29N3O2/c1-2-16-30-27(33)28(15-7-18-31(21-28)26(32)25-10-6-17-29-20-25)19-22-11-13-24(14-12-22)23-8-4-3-5-9-23/h2-6,8-14,17,20H,1,7,15-16,18-19,21H2,(H,30,33)/t28-/m0/s1
InChIKeyGZGBSHGBXYZODE-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

(3R)-N-ethyl-3-[[4-(4-methylphenyl)phenyl]methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92592083
N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232433
(3S)-3-[(4-phenylphenyl)methyl]-1-propanoyl-N-prop-2-enylpiperidine-3-carboxamide
CID 92585106
(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548584
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850985
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104
(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579910
(3R)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579911
N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232378

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide (CID 92548596) is (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide is C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1.
What is the InChIKey of (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is GZGBSHGBXYZODE-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-2-16-30-27(33)28(15-7-18-31(21-28)26(32)25-10-6-17-29-20-25)19-22-11-13-24(14-12-22)23-8-4-3-5-9-23/h2-6,8-14,17,20H,1,7,15-16,18-19,21H2,(H,30,33)/t28-/m0/s1.
What are the key properties of (3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide?
(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)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)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92548596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).