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

C23H22F6INO3S — CID 147054794

IUPAC4-[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
SMILESC=IC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CC(=O)N(C3=C(F)C=C(C(F)(F)F)C=CC3)C2)c1
InChIInChI=1S/C23H22F6INO3S/c1-21(2,35(33,34)17-8-4-7-15(10-17)23(28,29)30-3)16-12-20(32)31(13-16)19-9-5-6-14(11-18(19)24)22(25,26)27/h4-8,10-11,16H,3,9,12-13H2,1-2H3
InChIKeyBCAGLLHFPRZSOT-UHFFFAOYSA-N
MW633.39 g/mol
LogP6.17
Rot. Bonds6

About 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

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 (PubChem CID 147054794) has the molecular formula C23H22F6INO3S and a molecular weight of 633.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID147054794
Molecular FormulaC23H22F6INO3S
Molecular Weight633.39 g/mol
Exact Mass633.03
IUPAC Name4-[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
SMILESC=IC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CC(=O)N(C3=C(F)C=C(C(F)(F)F)C=CC3)C2)c1
InChIInChI=1S/C23H22F6INO3S/c1-21(2,35(33,34)17-8-4-7-15(10-17)23(28,29)30-3)16-12-20(32)31(13-16)19-9-5-6-14(11-18(19)24)22(25,26)27/h4-8,10-11,16H,3,9,12-13H2,1-2H3
InChIKeyBCAGLLHFPRZSOT-UHFFFAOYSA-N
XLogP6.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.39
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 45255714
(4S)-4-(1-methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)pyrrolidin-2-one
CID 58348296
[1-(Trifluoromethyl)cyclopropyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447404
4-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 67130429
4-[1-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 67311054
2-Methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68571187
1-[4-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 88221422
2,2,2-Trifluoro-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 88241239
4-[2-[3-(1,1-Difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one
CID 90736161
1-[6-(Trifluoromethyl)-2,5-dihydropyridin-3-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 91586062
3-Methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
(3Z,5Z)-2-(difluoromethyl)hepta-1,3,5-triene;fluoromethane;1-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]pyrrolidin-2-one
CID 143964278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=IC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CC(=O)N(C3=C(F)C=C(C(F)(F)F)C=CC3)C2)c1.
What is the InChIKey of 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?
The InChIKey is BCAGLLHFPRZSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6INO3S/c1-21(2,35(33,34)17-8-4-7-15(10-17)23(28,29)30-3)16-12-20(32)31(13-16)19-9-5-6-14(11-18(19)24)22(25,26)27/h4-8,10-11,16H,3,9,12-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 633.39 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147054794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).