2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C26H23F6NO3S — CID 153313931

IUPAC2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@]1(c2ccccc2)CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H23F6NO3S/c1-23(19-8-4-2-5-9-19)17-33(37(35,36)21-10-6-3-7-11-21)16-22(23)18-12-14-20(15-13-18)24(34,25(27,28)29)26(30,31)32/h2-15,22,34H,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyQSPATNKRYOTQIG-XZOQPEGZSA-N
MW543.53 g/mol
LogP5.74
Rot. Bonds5

About 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 153313931) has the molecular formula C26H23F6NO3S and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID153313931
Molecular FormulaC26H23F6NO3S
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@]1(c2ccccc2)CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H23F6NO3S/c1-23(19-8-4-2-5-9-19)17-33(37(35,36)21-10-6-3-7-11-21)16-22(23)18-12-14-20(15-13-18)24(34,25(27,28)29)26(30,31)32/h2-15,22,34H,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyQSPATNKRYOTQIG-XZOQPEGZSA-N
XLogP5.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118208079
(S)-1,1,1,3,3,3-hexafluoro-2-(4-(3-((4-fluorophenyl)sulfonyl)pyrrolidin-3-yl)phenyl)propan-2-ol
CID 118208092
US11078186, Example 27
CID 142754757
US11078186, Example 83
CID 153313944
1,1,1,3,3,3-Hexafluoro-2-(4-(3-((4-fluorophenyl)sulfonyl)pyrrolidin-3-yl)phenyl)propan-2-ol
CID 118207990
(R)-2-(4-(1-benzyl-3-((4-fluorophenyl)sulfonyl)pyrrolidin-3-yl)-2-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118208121
2-[4-[3-(Benzenesulfonyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118217531
2-[4-[3-(Benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118217545
1,1,1,3,3,3-Hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118217583
2-[4-[3-(Benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118217584
1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118217958
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)-N-methylbenzenesulfonamide
CID 44409143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 153313931) is 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@]1(c2ccccc2)CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QSPATNKRYOTQIG-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H23F6NO3S/c1-23(19-8-4-2-5-9-19)17-33(37(35,36)21-10-6-3-7-11-21)16-22(23)18-12-14-20(15-13-18)24(34,25(27,28)29)26(30,31)32/h2-15,22,34H,16-17H2,1H3/t22-,23+/m0/s1.
What are the key properties of 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 543.53 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4S)-1-(benzenesulfonyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 153313931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).