N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide

C30H26F6N2O5S — CID 149019144

About N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide

N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide (PubChem CID 149019144) has the molecular formula C30H26F6N2O5S and a molecular weight of 640.60 g/mol. Its IUPAC name is N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
• PubChem CID: 149019144
• Molecular Formula: C30H26F6N2O5S
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.15
• IUPAC Name: N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C(F)F)S(C)(=O)=O)c(-c3cccc(C(=O)NC(CF)(CF)CF)c3)cc12
• InChI: InChI=1S/C30H26F6N2O5S/c1-3-24(39)26-22-12-21(18-5-4-6-19(11-18)28(40)37-30(14-31,15-32)16-33)23(38(29(35)36)44(2,41)42)13-25(22)43-27(26)17-7-9-20(34)10-8-17/h4-13,29H,3,14-16H2,1-2H3,(H,37,40)
• InChIKey: QDCWRJUSTBVKMH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?

The IUPAC name of N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide (CID 149019144) is N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide.

What is the SMILES notation for N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?

The canonical SMILES for N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C(F)F)S(C)(=O)=O)c(-c3cccc(C(=O)NC(CF)(CF)CF)c3)cc12.

What is the InChIKey of N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?

The InChIKey is QDCWRJUSTBVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2O5S/c1-3-24(39)26-22-12-21(18-5-4-6-19(11-18)28(40)37-30(14-31,15-32)16-33)23(38(29(35)36)44(2,41)42)13-25(22)43-27(26)17-7-9-20(34)10-8-17/h4-13,29H,3,14-16H2,1-2H3,(H,37,40).

What are the key properties of N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?

N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide has a molecular weight of 640.60 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide is sourced from PubChem (CID 149019144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).