2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

C22H18ClFN2O4 — CID 3160495

IUPAC2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)C(C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-30-18-9-2-14(3-10-18)12-25-22(29)20(26-13-16(23)6-11-19(26)27)21(28)15-4-7-17(24)8-5-15/h2-11,13,20H,12H2,1H3,(H,25,29)
InChIKeySHZUTUUHKKENES-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.39
Rot. Bonds7

About 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (PubChem CID 3160495) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
PubChem CID3160495
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)C(C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-30-18-9-2-14(3-10-18)12-25-22(29)20(26-13-16(23)6-11-19(26)27)21(28)15-4-7-17(24)8-5-15/h2-11,13,20H,12H2,1H3,(H,25,29)
InChIKeySHZUTUUHKKENES-UHFFFAOYSA-N
XLogP3.39
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-oxo-1-pyridinyl)-3-phenylpropanamide
CID 1096698
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764294
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563671
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8639404
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenoxy)butanamide
CID 99130903
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
(2R)-2-(2-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7892059

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The IUPAC name of 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (CID 3160495) is 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is COc1ccc(CNC(=O)C(C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)cc1.
What is the InChIKey of 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The InChIKey is SHZUTUUHKKENES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-30-18-9-2-14(3-10-18)12-25-22(29)20(26-13-16(23)6-11-19(26)27)21(28)15-4-7-17(24)8-5-15/h2-11,13,20H,12H2,1H3,(H,25,29).
What are the key properties of 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide has a molecular weight of 428.85 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 3160495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).