4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C23H19F8NO4S — CID 134374325

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H19F8NO4S/c24-16-5-7-17(8-6-16)37(36)20(11-12-32(13-20)18(33)9-10-19(34)35)14-1-3-15(4-2-14)21(25,22(26,27)28)23(29,30)31/h1-8H,9-13H2,(H,34,35)/t20-,37?/m0/s1
InChIKeyCKZWXMNMLGMNTP-PTJRXNEBSA-N
MW557.46 g/mol
LogP5.22
Rot. Bonds7

About 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 134374325) has the molecular formula C23H19F8NO4S and a molecular weight of 557.46 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID134374325
Molecular FormulaC23H19F8NO4S
Molecular Weight557.46 g/mol
Exact Mass557.09
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H19F8NO4S/c24-16-5-7-17(8-6-16)37(36)20(11-12-32(13-20)18(33)9-10-19(34)35)14-1-3-15(4-2-14)21(25,22(26,27)28)23(29,30)31/h1-8H,9-13H2,(H,34,35)/t20-,37?/m0/s1
InChIKeyCKZWXMNMLGMNTP-PTJRXNEBSA-N
XLogP5.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 134374340
cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 134373655
(1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid
CID 134374293
tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
CID 134373984
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
CID 134373669
cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
CID 134374259
N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide
CID 144882311
(3R)-1-benzyl-3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine
CID 144882442
cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
CID 134374390
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
CID 118217599
(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217589

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 134374325) is 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is CKZWXMNMLGMNTP-PTJRXNEBSA-N. The full InChI is InChI=1S/C23H19F8NO4S/c24-16-5-7-17(8-6-16)37(36)20(11-12-32(13-20)18(33)9-10-19(34)35)14-1-3-15(4-2-14)21(25,22(26,27)28)23(29,30)31/h1-8H,9-13H2,(H,34,35)/t20-,37?/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 557.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134374325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).