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

C29H27F6NO4S — CID 153313947

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

2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone (PubChem CID 153313947) has the molecular formula C29H27F6NO4S and a molecular weight of 599.59 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone
• PubChem CID: 153313947
• Molecular Formula: C29H27F6NO4S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C2)cc1
• InChI: InChI=1S/C29H27F6NO4S/c1-2-41(39,40)23-14-8-19(9-15-23)16-26(37)36-17-24(20-6-4-3-5-7-20)25(18-36)21-10-12-22(13-11-21)27(38,28(30,31)32)29(33,34)35/h3-15,24-25,38H,2,16-18H2,1H3/t24-,25-/m0/s1
• InChIKey: UXRAIIQAWBJCOB-DQEYMECFSA-N
• XLogP: 5.74
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	5.74
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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone (CID 153313947) is 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone.

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

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

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

The InChIKey is UXRAIIQAWBJCOB-DQEYMECFSA-N. The full InChI is InChI=1S/C29H27F6NO4S/c1-2-41(39,40)23-14-8-19(9-15-23)16-26(37)36-17-24(20-6-4-3-5-7-20)25(18-36)21-10-12-22(13-11-21)27(38,28(30,31)32)29(33,34)35/h3-15,24-25,38H,2,16-18H2,1H3/t24-,25-/m0/s1.

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

2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 599.59 g/mol, XLogP of 5.74, 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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 153313947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).