4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H21F6N3O4S — CID 118008421

About 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008421) has the molecular formula C25H21F6N3O4S and a molecular weight of 573.52 g/mol. Its IUPAC name is 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 118008421
• Molecular Formula: C25H21F6N3O4S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.12
• IUPAC Name: 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: COc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C25H21F6N3O4S/c1-38-24-20(6-7-22(33-24)25(29,30)31)15-8-14(9-17(27)10-15)12-32-23(35)21-11-18(28)13-34(21)39(36,37)19-4-2-16(26)3-5-19/h2-10,18,21H,11-13H2,1H3,(H,32,35)
• InChIKey: YHGYDTGBMKTLPH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008421) is 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is COc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)c1.

What is the InChIKey of 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is YHGYDTGBMKTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O4S/c1-38-24-20(6-7-22(33-24)25(29,30)31)15-8-14(9-17(27)10-15)12-32-23(35)21-11-18(28)13-34(21)39(36,37)19-4-2-16(26)3-5-19/h2-10,18,21H,11-13H2,1H3,(H,32,35).

What are the key properties of 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).