N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

C28H25F2N3O4S — CID 67361715

IUPACN-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2cccc(S(=O)(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H25F2N3O4S/c1-18(31-2)27(34)32-25-14-15-26(20-6-8-21(29)9-7-20)33(28(25)35)17-19-4-3-5-24(16-19)38(36,37)23-12-10-22(30)11-13-23/h3-16,18,31H,17H2,1-2H3,(H,32,34)
InChIKeyFKOMSOIJGLVTLS-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.22
Rot. Bonds8

About N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 67361715) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID67361715
Molecular FormulaC28H25F2N3O4S
Molecular Weight537.59 g/mol
Exact Mass537.15
IUPAC NameN-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2cccc(S(=O)(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H25F2N3O4S/c1-18(31-2)27(34)32-25-14-15-26(20-6-8-21(29)9-7-20)33(28(25)35)17-19-4-3-5-24(16-19)38(36,37)23-12-10-22(30)11-13-23/h3-16,18,31H,17H2,1-2H3,(H,32,34)
InChIKeyFKOMSOIJGLVTLS-UHFFFAOYSA-N
XLogP4.22
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 67361715) is N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2cccc(S(=O)(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is FKOMSOIJGLVTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c1-18(31-2)27(34)32-25-14-15-26(20-6-8-21(29)9-7-20)33(28(25)35)17-19-4-3-5-24(16-19)38(36,37)23-12-10-22(30)11-13-23/h3-16,18,31H,17H2,1-2H3,(H,32,34).
What are the key properties of N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 537.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenyl)-1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 67361715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).