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

C30H29F6NO4S — CID 147958057

IUPAC2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
SMILESCCS(=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
InChIInChI=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+/m1/s1
InChIKeyIOXVMIOBUKRVKC-VPUSJEBWSA-N
MW613.62 g/mol
LogP5.92
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-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-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone (PubChem CID 147958057) has the molecular formula C30H29F6NO4S and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
PubChem CID147958057
Molecular FormulaC30H29F6NO4S
Molecular Weight613.62 g/mol
Exact Mass613.17
IUPAC Name2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
SMILESCCS(=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
InChIInChI=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+/m1/s1
InChIKeyIOXVMIOBUKRVKC-VPUSJEBWSA-N
XLogP5.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-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-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone (CID 147958057) is 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-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-VPUSJEBWSA-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+/m1/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-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 147958057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).