(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide

C21H25FN4O2 — CID 97114771

IUPAC(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide
SMILESCc1ccnc(NCCNC(=O)[C@H]2CCC(=O)N(Cc3ccccc3F)C2)c1
InChIInChI=1S/C21H25FN4O2/c1-15-8-9-23-19(12-15)24-10-11-25-21(28)17-6-7-20(27)26(14-17)13-16-4-2-3-5-18(16)22/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,23,24)(H,25,28)/t17-/m0/s1
InChIKeyFXMBRRBRQTXTDI-KRWDZBQOSA-N
MW384.45 g/mol
LogP2.50
Rot. Bonds7

About (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide

(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 97114771) has the molecular formula C21H25FN4O2 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide
PubChem CID97114771
Molecular FormulaC21H25FN4O2
Molecular Weight384.45 g/mol
Exact Mass384.20
IUPAC Name(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide
SMILESCc1ccnc(NCCNC(=O)[C@H]2CCC(=O)N(Cc3ccccc3F)C2)c1
InChIInChI=1S/C21H25FN4O2/c1-15-8-9-23-19(12-15)24-10-11-25-21(28)17-6-7-20(27)26(14-17)13-16-4-2-3-5-18(16)22/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,23,24)(H,25,28)/t17-/m0/s1
InChIKeyFXMBRRBRQTXTDI-KRWDZBQOSA-N
XLogP2.50
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
CID 51903346
(3S)-1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 42304508
1-[(2-fluorophenyl)methyl]-6-oxo-N-(4-pyrrolidin-1-ylbutyl)piperidine-3-carboxamide
CID 72852888
(3R)-N-[3-[cyclopentyl(methyl)amino]propyl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25281331
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-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
CID 25366722
(3R)-1-[(4-chlorophenyl)methyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
CID 97148223
(3R)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42360720
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275205
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 72936643
(3S)-N-(2-methylsulfanylethyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 42595323

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide (CID 97114771) is (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide is Cc1ccnc(NCCNC(=O)[C@H]2CCC(=O)N(Cc3ccccc3F)C2)c1.
What is the InChIKey of (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is FXMBRRBRQTXTDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-15-8-9-23-19(12-15)24-10-11-25-21(28)17-6-7-20(27)26(14-17)13-16-4-2-3-5-18(16)22/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,23,24)(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide?
(3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluorophenyl)methyl]-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 97114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).