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

C26H22ClF4NO3S — CID 147423774

IUPAC3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H22ClF4NO3S/c27-23-16-19(7-12-22(23)26(29,30)31)18-4-1-3-17(15-18)6-13-25(33)24-5-2-14-32(24)36(34,35)21-10-8-20(28)9-11-21/h1,3-4,7-12,15-16,24H,2,5-6,13-14H2/t24-/m0/s1
InChIKeyDSZSPUYYLWZNJH-DEOSSOPVSA-N
MW539.98 g/mol
LogP6.52
Rot. Bonds7

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

3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 147423774) has the molecular formula C26H22ClF4NO3S and a molecular weight of 539.98 g/mol. Its IUPAC name is 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID147423774
Molecular FormulaC26H22ClF4NO3S
Molecular Weight539.98 g/mol
Exact Mass539.09
IUPAC Name3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H22ClF4NO3S/c27-23-16-19(7-12-22(23)26(29,30)31)18-4-1-3-17(15-18)6-13-25(33)24-5-2-14-32(24)36(34,35)21-10-8-20(28)9-11-21/h1,3-4,7-12,15-16,24H,2,5-6,13-14H2/t24-/m0/s1
InChIKeyDSZSPUYYLWZNJH-DEOSSOPVSA-N
XLogP6.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 49834548
N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 75299346
3-[3-(4-chlorophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147968381
(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 149024850
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
CID 149476292
1-[(2S)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 149559286
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157340212
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157390514
1-[(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157729024
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 158099200
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-phenylphenyl)propan-1-one
CID 158366336

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 147423774) is 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is DSZSPUYYLWZNJH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22ClF4NO3S/c27-23-16-19(7-12-22(23)26(29,30)31)18-4-1-3-17(15-18)6-13-25(33)24-5-2-14-32(24)36(34,35)21-10-8-20(28)9-11-21/h1,3-4,7-12,15-16,24H,2,5-6,13-14H2/t24-/m0/s1.
What are the key properties of 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 539.98 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 147423774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).