(3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide

C21H27FN2O3 — CID 25366722

IUPAC(3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
SMILESC=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1
InChIInChI=1S/C21H27FN2O3/c1-3-11-21(27,12-4-2)15-23-20(26)17-9-10-19(25)24(14-17)13-16-7-5-6-8-18(16)22/h3-8,17,27H,1-2,9-15H2,(H,23,26)/t17-/m0/s1
InChIKeyIXBKYWPAWFGILD-KRWDZBQOSA-N
MW374.46 g/mol
LogP2.56
Rot. Bonds9

About (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide

(3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide (PubChem CID 25366722) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
PubChem CID25366722
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
SMILESC=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1
InChIInChI=1S/C21H27FN2O3/c1-3-11-21(27,12-4-2)15-23-20(26)17-9-10-19(25)24(14-17)13-16-7-5-6-8-18(16)22/h3-8,17,27H,1-2,9-15H2,(H,23,26)/t17-/m0/s1
InChIKeyIXBKYWPAWFGILD-KRWDZBQOSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(3-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
CID 25385170
(3R)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
CID 51903346
(3S)-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42358325
1-[(2-fluorophenyl)methyl]-6-oxo-N-(4-pyrrolidin-1-ylbutyl)piperidine-3-carboxamide
CID 72852888
(3S)-1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 42304508
(3R)-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25385779
(3R)-N-[3-[cyclopentyl(methyl)amino]propyl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25281331
(3S)-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1-(3-morpholin-4-ylpropyl)-6-oxopiperidine-3-carboxamide
CID 29257686
1-[(2-fluorophenyl)methyl]-6-oxo-N-[(3-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 45250692
1-[(2-fluorophenyl)methyl]-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)piperidine-3-carboxamide
CID 24790737
(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide
CID 97114771
1-[(2-fluorophenyl)methyl]-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183477

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide (CID 25366722) is (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide is C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1.
What is the InChIKey of (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is IXBKYWPAWFGILD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-3-11-21(27,12-4-2)15-23-20(26)17-9-10-19(25)24(14-17)13-16-7-5-6-8-18(16)22/h3-8,17,27H,1-2,9-15H2,(H,23,26)/t17-/m0/s1.
What are the key properties of (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide?
(3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 25366722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).