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

C26H23F4NO3S — CID 157390514

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2cccc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4NO3S/c27-22-10-12-23(13-11-22)35(33,34)31-15-3-8-24(31)25(32)14-9-18-4-1-5-19(16-18)20-6-2-7-21(17-20)26(28,29)30/h1-2,4-7,10-13,16-17,24H,3,8-9,14-15H2/t24-/m0/s1
InChIKeyBLYIGGAYVQLPIF-DEOSSOPVSA-N
MW505.53 g/mol
LogP5.87
Rot. Bonds7

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

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one (PubChem CID 157390514) 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-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
PubChem CID157390514
Molecular FormulaC26H23F4NO3S
Molecular Weight505.53 g/mol
Exact Mass505.13
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2cccc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4NO3S/c27-22-10-12-23(13-11-22)35(33,34)31-15-3-8-24(31)25(32)14-9-18-4-1-5-19(16-18)20-6-2-7-21(17-20)26(28,29)30/h1-2,4-7,10-13,16-17,24H,3,8-9,14-15H2/t24-/m0/s1
InChIKeyBLYIGGAYVQLPIF-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

2-(2-Phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 90820151
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
8-[4-(4-Fluorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 130408516
8-[4-(2-Fluorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 130408545
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one (CID 157390514) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one is O=C(CCc1cccc(-c2cccc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The InChIKey is BLYIGGAYVQLPIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F4NO3S/c27-22-10-12-23(13-11-22)35(33,34)31-15-3-8-24(31)25(32)14-9-18-4-1-5-19(16-18)20-6-2-7-21(17-20)26(28,29)30/h1-2,4-7,10-13,16-17,24H,3,8-9,14-15H2/t24-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 157390514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).