4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C30H34F3N3O4S — CID 133257243

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133257243) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133257243
• Molecular Formula: C30H34F3N3O4S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.22
• IUPAC Name: 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H34F3N3O4S/c1-21(2)34-30(38)28(18-22-8-5-4-6-9-22)35(20-23-11-13-24(31)14-12-23)29(37)10-7-17-36(41(3,39)40)25-15-16-26(32)27(33)19-25/h4-6,8-9,11-16,19,21,28H,7,10,17-18,20H2,1-3H3,(H,34,38)
• InChIKey: SWDIVGJOBUKDNZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133257243) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is SWDIVGJOBUKDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c1-21(2)34-30(38)28(18-22-8-5-4-6-9-22)35(20-23-11-13-24(31)14-12-23)29(37)10-7-17-36(41(3,39)40)25-15-16-26(32)27(33)19-25/h4-6,8-9,11-16,19,21,28H,7,10,17-18,20H2,1-3H3,(H,34,38).

What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 589.68 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133257243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).