2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone

C30H28F7NO4S — CID 149393644

About 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone

2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 149393644) has the molecular formula C30H28F7NO4S and a molecular weight of 631.61 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone
• PubChem CID: 149393644
• Molecular Formula: C30H28F7NO4S
• Molecular Weight: 631.61 g/mol
• Exact Mass: 631.16
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-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)(c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C30H28F7NO4S/c1-3-43(41,42)24-14-4-19(5-15-24)16-26(39)38-17-25(27(2,18-38)21-10-12-23(31)13-11-21)20-6-8-22(9-7-20)28(40,29(32,33)34)30(35,36)37/h4-15,25,40H,3,16-18H2,1-2H3/t25-,27+/m1/s1
• InChIKey: YOADQVOANAJWIH-VPUSJEBWSA-N
• XLogP: 6.06
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone (CID 149393644) is 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-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)(c3ccc(F)cc3)C2)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone?

The InChIKey is YOADQVOANAJWIH-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H28F7NO4S/c1-3-43(41,42)24-14-4-19(5-15-24)16-26(39)38-17-25(27(2,18-38)21-10-12-23(31)13-11-21)20-6-8-22(9-7-20)28(40,29(32,33)34)30(35,36)37/h4-15,25,40H,3,16-18H2,1-2H3/t25-,27+/m1/s1.

What are the key properties of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone?

2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 631.61 g/mol, XLogP of 6.06, 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-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 149393644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).