3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine

C20H21F4NO2S — CID 123886335

IUPAC3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
SMILESCC(C)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCNC2)cc1)C(F)(F)F
InChIInChI=1S/C20H21F4NO2S/c1-18(2,20(22,23)24)14-3-5-15(6-4-14)19(11-12-25-13-19)28(26,27)17-9-7-16(21)8-10-17/h3-10,25H,11-13H2,1-2H3
InChIKeyIOSGUMPNHFEOFG-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.33
Rot. Bonds4

About 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine

3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine (PubChem CID 123886335) has the molecular formula C20H21F4NO2S and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
PubChem CID123886335
Molecular FormulaC20H21F4NO2S
Molecular Weight415.45 g/mol
Exact Mass415.12
IUPAC Name3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
SMILESCC(C)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCNC2)cc1)C(F)(F)F
InChIInChI=1S/C20H21F4NO2S/c1-18(2,20(22,23)24)14-3-5-15(6-4-14)19(11-12-25-13-19)28(26,27)17-9-7-16(21)8-10-17/h3-10,25H,11-13H2,1-2H3
InChIKeyIOSGUMPNHFEOFG-UHFFFAOYSA-N
XLogP4.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
CID 118207930
2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol
CID 174968414
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 118207997
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)propan-2-yl]benzene
CID 118220790
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)benzene
CID 122677016
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304
1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118217583
1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol
CID 174943754
(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
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine (CID 123886335) is 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine is CC(C)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCNC2)cc1)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine?
The InChIKey is IOSGUMPNHFEOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO2S/c1-18(2,20(22,23)24)14-3-5-15(6-4-14)19(11-12-25-13-19)28(26,27)17-9-7-16(21)8-10-17/h3-10,25H,11-13H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine?
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine has a molecular weight of 415.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 123886335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).