1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol

C22H21F8NO3S — CID 118217958

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESCC(C)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H21F8NO3S/c1-13(2)31-10-9-19(12-31,35(33,34)16-6-4-15(23)5-7-16)14-3-8-17(18(24)11-14)20(32,21(25,26)27)22(28,29)30/h3-8,11,13,32H,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeyTVHOHBRQSLQCQK-IBGZPJMESA-N
MW531.47 g/mol
LogP5.06
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol (PubChem CID 118217958) has the molecular formula C22H21F8NO3S and a molecular weight of 531.47 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol
PubChem CID118217958
Molecular FormulaC22H21F8NO3S
Molecular Weight531.47 g/mol
Exact Mass531.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESCC(C)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H21F8NO3S/c1-13(2)31-10-9-19(12-31,35(33,34)16-6-4-15(23)5-7-16)14-3-8-17(18(24)11-14)20(32,21(25,26)27)22(28,29)30/h3-8,11,13,32H,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeyTVHOHBRQSLQCQK-IBGZPJMESA-N
XLogP5.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol with MolForge

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Related Compounds

1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
CID 118207970
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118207854
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118208079
(S)-1,1,1,3,3,3-hexafluoro-2-(4-(3-((4-fluorophenyl)sulfonyl)pyrrolidin-3-yl)phenyl)propan-2-ol
CID 118208092
(R)-1-(4-(3-((4-fluorophenyl)sulfonyl)-3-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 118208112
US9771320, Example 10
CID 118212056
Cyclopentyl-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217548
1-[3-(4-Fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
CID 118217550
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217555
Methyl 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 118217561
N-ethyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 118217576
1-[4-[(3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
CID 118217580

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol (CID 118217958) is 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol is CC(C)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol?
The InChIKey is TVHOHBRQSLQCQK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21F8NO3S/c1-13(2)31-10-9-19(12-31,35(33,34)16-6-4-15(23)5-7-16)14-3-8-17(18(24)11-14)20(32,21(25,26)27)22(28,29)30/h3-8,11,13,32H,9-10,12H2,1-2H3/t19-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol has a molecular weight of 531.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4-[(3R)-3-(4-fluorophenyl)sulfonyl-1-propan-2-ylpyrrolidin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 118217958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).