2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone

C30H29F6NO4S — CID 153313923

About 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone

2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone (PubChem CID 153313923) has the molecular formula C30H29F6NO4S and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
• PubChem CID: 153313923
• Molecular Formula: C30H29F6NO4S
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccccc3)C2)cc1
• InChI: InChI=1S/C30H29F6NO4S/c1-3-42(40,41)24-15-9-20(10-16-24)17-26(38)37-18-25(27(2,19-37)22-7-5-4-6-8-22)21-11-13-23(14-12-21)28(39,29(31,32)33)30(34,35)36/h4-16,25,39H,3,17-19H2,1-2H3/t25-,27+/m0/s1
• InChIKey: IOXVMIOBUKRVKC-AHKZPQOWSA-N
• XLogP: 5.92
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone (CID 153313923) is 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone is CCS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccccc3)C2)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?

The InChIKey is IOXVMIOBUKRVKC-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H29F6NO4S/c1-3-42(40,41)24-15-9-20(10-16-24)17-26(38)37-18-25(27(2,19-37)22-7-5-4-6-8-22)21-11-13-23(14-12-21)28(39,29(31,32)33)30(34,35)36/h4-16,25,39H,3,17-19H2,1-2H3/t25-,27+/m0/s1.

What are the key properties of 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?

2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 613.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 153313923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).