1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one

C26H23F4NO3S — CID 160725536

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4NO3S/c27-22-11-13-23(14-12-22)35(33,34)31-16-2-5-24(31)25(32)15-6-18-3-1-4-20(17-18)19-7-9-21(10-8-19)26(28,29)30/h1,3-4,7-14,17,24H,2,5-6,15-16H2/t24-/m0/s1
InChIKeyRTQSVVVVEWTBPU-DEOSSOPVSA-N
MW505.53 g/mol
LogP5.87
Rot. Bonds7

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one (PubChem CID 160725536) has the molecular formula C26H23F4NO3S and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
PubChem CID160725536
Molecular FormulaC26H23F4NO3S
Molecular Weight505.53 g/mol
Exact Mass505.13
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4NO3S/c27-22-11-13-23(14-12-22)35(33,34)31-16-2-5-24(31)25(32)15-6-18-3-1-4-20(17-18)19-7-9-21(10-8-19)26(28,29)30/h1,3-4,7-14,17,24H,2,5-6,15-16H2/t24-/m0/s1
InChIKeyRTQSVVVVEWTBPU-DEOSSOPVSA-N
XLogP5.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[4-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59150882
(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59150962
2-[Bis(4-fluorophenyl)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-one
CID 90900253
2-[Bis(4-fluorophenyl)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-4-one
CID 91015542
2-[Bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 91159378
2-[Bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 91178153
2-[Bis(4-fluorophenyl)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-one
CID 91262920
2-[Bis(4-fluorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one
CID 91408515
2-[Bis(4-fluorophenyl)methyl]-1-(2,5-difluorophenyl)sulfonylpiperidin-4-one
CID 91443928
3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147423774
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
CID 147702160
3-[3-(4-chlorophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147968381

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one (CID 160725536) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one is O=C(CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The InChIKey is RTQSVVVVEWTBPU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F4NO3S/c27-22-11-13-23(14-12-22)35(33,34)31-16-2-5-24(31)25(32)15-6-18-3-1-4-20(17-18)19-7-9-21(10-8-19)26(28,29)30/h1,3-4,7-14,17,24H,2,5-6,15-16H2/t24-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one has a molecular weight of 505.53 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 160725536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).