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

C21H19F6NO3S — CID 58348202

IUPAC1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
SMILESCC(C)(C1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO3S/c1-19(2,32(30,31)17-5-3-4-14(10-17)21(25,26)27)15-11-18(29)28(12-15)16-8-6-13(7-9-16)20(22,23)24/h3-10,15H,11-12H2,1-2H3
InChIKeyYCGOFMXPTHZQEQ-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.33
Rot. Bonds4

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

1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one (PubChem CID 58348202) has the molecular formula C21H19F6NO3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
PubChem CID58348202
Molecular FormulaC21H19F6NO3S
Molecular Weight479.44 g/mol
Exact Mass479.10
IUPAC Name1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
SMILESCC(C)(C1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO3S/c1-19(2,32(30,31)17-5-3-4-14(10-17)21(25,26)27)15-11-18(29)28(12-15)16-8-6-13(7-9-16)20(22,23)24/h3-10,15H,11-12H2,1-2H3
InChIKeyYCGOFMXPTHZQEQ-UHFFFAOYSA-N
XLogP5.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 159745995
1-[6-(trifluoromethyl)-2,5-dihydropyridin-3-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 91586062
(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 45256088
(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348268
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
CID 161024877
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 67134141
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
(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348241
1-phenyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 46687087
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 40912181
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one (CID 58348202) is 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one is CC(C)(C1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The InChIKey is YCGOFMXPTHZQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO3S/c1-19(2,32(30,31)17-5-3-4-14(10-17)21(25,26)27)15-11-18(29)28(12-15)16-8-6-13(7-9-16)20(22,23)24/h3-10,15H,11-12H2,1-2H3.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one has a molecular weight of 479.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 58348202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).