(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one

C21H18F7NO3S — CID 87350951

IUPAC(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
SMILESCC(C)([C@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2F)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F7NO3S/c1-19(2,33(31,32)15-5-3-4-12(8-15)20(23,24)25)14-10-18(30)29(11-14)17-7-6-13(9-16(17)22)21(26,27)28/h3-9,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyPLINPBUGWATBLH-AWEZNQCLSA-N
MW497.43 g/mol
LogP5.47
Rot. Bonds4

About (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one

(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one (PubChem CID 87350951) has the molecular formula C21H18F7NO3S and a molecular weight of 497.43 g/mol. Its IUPAC name is (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
PubChem CID87350951
Molecular FormulaC21H18F7NO3S
Molecular Weight497.43 g/mol
Exact Mass497.09
IUPAC Name(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
SMILESCC(C)([C@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2F)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F7NO3S/c1-19(2,33(31,32)15-5-3-4-12(8-15)20(23,24)25)14-10-18(30)29(11-14)17-7-6-13(9-16(17)22)21(26,27)28/h3-9,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyPLINPBUGWATBLH-AWEZNQCLSA-N
XLogP5.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 159745995
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348266
(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 45256088
1-[6-(trifluoromethyl)-2,5-dihydropyridin-3-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 91586062
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
CID 161024877
(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348268
4-[2-[3-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]sulfonylpropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one
CID 147054794
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 67134141
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348241
(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
CID 45254111

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one (CID 87350951) is (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one is CC(C)([C@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2F)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The InChIKey is PLINPBUGWATBLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F7NO3S/c1-19(2,33(31,32)15-5-3-4-12(8-15)20(23,24)25)14-10-18(30)29(11-14)17-7-6-13(9-16(17)22)21(26,27)28/h3-9,14H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one has a molecular weight of 497.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 87350951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).