1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one

C26H23F4NO4S — CID 153245442

About 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one

1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one (PubChem CID 153245442) has the molecular formula C26H23F4NO4S and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
• PubChem CID: 153245442
• Molecular Formula: C26H23F4NO4S
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
• SMILES: O=C(CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H23F4NO4S/c27-21-9-11-23(12-10-21)36(34,35)31-16-22(32)15-24(31)25(33)13-4-17-2-1-3-19(14-17)18-5-7-20(8-6-18)26(28,29)30/h1-3,5-12,14,22,24,32H,4,13,15-16H2/t22-,24-/m0/s1
• InChIKey: WSGSYNSXUGFYPE-UPVQGACJSA-N
• XLogP: 4.84
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?

The IUPAC name of 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one (CID 153245442) is 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one is O=C(CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?

The InChIKey is WSGSYNSXUGFYPE-UPVQGACJSA-N. The full InChI is InChI=1S/C26H23F4NO4S/c27-21-9-11-23(12-10-21)36(34,35)31-16-22(32)15-24(31)25(33)13-4-17-2-1-3-19(14-17)18-5-7-20(8-6-18)26(28,29)30/h1-3,5-12,14,22,24,32H,4,13,15-16H2/t22-,24-/m0/s1.

What are the key properties of 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?

1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one has a molecular weight of 521.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 153245442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).