1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone

C24H18F8N2O3S2 — CID 123575090

IUPAC1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
SMILESO=C(Cc1cncs1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H18F8N2O3S2/c25-17-5-7-19(8-6-17)39(36,37)21(9-10-34(13-21)20(35)11-18-12-33-14-38-18)15-1-3-16(4-2-15)22(26,23(27,28)29)24(30,31)32/h1-8,12,14H,9-11,13H2
InChIKeyXDCUTMBIVGJCHK-UHFFFAOYSA-N
MW598.54 g/mol
LogP5.72
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone

1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone (PubChem CID 123575090) has the molecular formula C24H18F8N2O3S2 and a molecular weight of 598.54 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
PubChem CID123575090
Molecular FormulaC24H18F8N2O3S2
Molecular Weight598.54 g/mol
Exact Mass598.06
IUPAC Name1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
SMILESO=C(Cc1cncs1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H18F8N2O3S2/c25-17-5-7-19(8-6-17)39(36,37)21(9-10-34(13-21)20(35)11-18-12-33-14-38-18)15-1-3-16(4-2-15)22(26,23(27,28)29)24(30,31)32/h1-8,12,14H,9-11,13H2
InChIKeyXDCUTMBIVGJCHK-UHFFFAOYSA-N
XLogP5.72
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 118217913
3-(4-Fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one
CID 58198366
1-[5-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
CID 58198413
1-Methyl-3-(1,3-thiazol-5-yl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
CID 68280115
[3-[4-(2-Methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382416
1-(7-(2-Fluorophenyl)-1,1-dioxido-1,4-thiazepan-4-yl)-2-(2-methylthiazol-5-yl)ethanone
CID 119104429
1-[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone
CID 129523388
1-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone
CID 129523401
1-[2-[(3-Fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 138002330
3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
CID 138481496
N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
CID 138481612
N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
CID 138481680

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone (CID 123575090) is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone is O=C(Cc1cncs1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
The InChIKey is XDCUTMBIVGJCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8N2O3S2/c25-17-5-7-19(8-6-17)39(36,37)21(9-10-34(13-21)20(35)11-18-12-33-14-38-18)15-1-3-16(4-2-15)22(26,23(27,28)29)24(30,31)32/h1-8,12,14H,9-11,13H2.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone has a molecular weight of 598.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 123575090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).