1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one

C25H20F6N2O3S — CID 159613368

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one (PubChem CID 159613368) has the molecular formula C25H20F6N2O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
• PubChem CID: 159613368
• Molecular Formula: C25H20F6N2O3S
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.11
• IUPAC Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
• SMILES: O=C(CCc1cc(F)cc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F6N2O3S/c26-18-3-5-21(6-4-18)37(35,36)33-14-20(28)12-22(33)23(34)7-1-15-9-17(11-19(27)10-15)16-2-8-24(32-13-16)25(29,30)31/h2-6,8-11,13,20,22H,1,7,12,14H2/t20-,22+/m1/s1
• InChIKey: MMZGNZNGWQMGNQ-IRLDBZIGSA-N
• XLogP: 5.35
• TPSA: 67.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one (CID 159613368) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one is O=C(CCc1cc(F)cc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

The InChIKey is MMZGNZNGWQMGNQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H20F6N2O3S/c26-18-3-5-21(6-4-18)37(35,36)33-14-20(28)12-22(33)23(34)7-1-15-9-17(11-19(27)10-15)16-2-8-24(32-13-16)25(29,30)31/h2-6,8-11,13,20,22H,1,7,12,14H2/t20-,22+/m1/s1.

What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one has a molecular weight of 542.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one is sourced from PubChem (CID 159613368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).