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

C25H20F6N2O3S — CID 158824207

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one (PubChem CID 158824207) 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-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
• PubChem CID: 158824207
• 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-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F6N2O3S/c26-18-4-6-20(7-5-18)37(35,36)33-14-19(27)12-23(33)24(34)10-2-15-11-16(1-8-21(15)28)22-9-3-17(13-32-22)25(29,30)31/h1,3-9,11,13,19,23H,2,10,12,14H2/t19-,23+/m1/s1
• InChIKey: RLVQLAKZCLIBMH-XXBNENTESA-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-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one?

The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one (CID 158824207) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one.

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

The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccc1F)[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-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one?

The InChIKey is RLVQLAKZCLIBMH-XXBNENTESA-N. The full InChI is InChI=1S/C25H20F6N2O3S/c26-18-4-6-20(7-5-18)37(35,36)33-14-19(27)12-23(33)24(34)10-2-15-11-16(1-8-21(15)28)22-9-3-17(13-32-22)25(29,30)31/h1,3-9,11,13,19,23H,2,10,12,14H2/t19-,23+/m1/s1.

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[5-(trifluoromethyl)-2-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-[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one is sourced from PubChem (CID 158824207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).