N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide

C22H18ClFN2O3 — CID 3975871

IUPACN-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide
SMILESCN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O
InChIInChI=1S/C22H18ClFN2O3/c1-25(13-15-5-3-2-4-6-15)22(29)20(26-14-17(23)9-12-19(26)27)21(28)16-7-10-18(24)11-8-16/h2-12,14,20H,13H2,1H3
InChIKeyNTEDXMITGVZKML-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.72
Rot. Bonds6

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

N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide (PubChem CID 3975871) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound NameN-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide
PubChem CID3975871
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC NameN-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide
SMILESCN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O
InChIInChI=1S/C22H18ClFN2O3/c1-25(13-15-5-3-2-4-6-15)22(29)20(26-14-17(23)9-12-19(26)27)21(28)16-7-10-18(24)11-8-16/h2-12,14,20H,13H2,1H3
InChIKeyNTEDXMITGVZKML-UHFFFAOYSA-N
XLogP3.72
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide?
The IUPAC name of N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide (CID 3975871) is N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide?
The canonical SMILES for N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide is CN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O.
What is the InChIKey of N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide?
The InChIKey is NTEDXMITGVZKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-25(13-15-5-3-2-4-6-15)22(29)20(26-14-17(23)9-12-19(26)27)21(28)16-7-10-18(24)11-8-16/h2-12,14,20H,13H2,1H3.
What are the key properties of N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide?
N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide has a molecular weight of 412.85 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 3975871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).