4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C35H33F8NO6S — CID 123538028

IUPAC4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(F)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H33F8NO6S/c1-21-3-2-4-29(37)28(21)19-50-33(34(38,39)40,35(41,42)43)25-11-9-24(10-12-25)32(51(48,49)27-15-13-26(36)14-16-27)17-18-44(20-32)30(45)22-5-7-23(8-6-22)31(46)47/h2-4,9-16,22-23H,5-8,17-20H2,1H3,(H,46,47)
InChIKeyAEIAAWBDOUMTLX-UHFFFAOYSA-N
MW747.70 g/mol
LogP7.60
Rot. Bonds9

About 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 123538028) has the molecular formula C35H33F8NO6S and a molecular weight of 747.70 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID123538028
Molecular FormulaC35H33F8NO6S
Molecular Weight747.70 g/mol
Exact Mass747.19
IUPAC Name4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(F)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H33F8NO6S/c1-21-3-2-4-29(37)28(21)19-50-33(34(38,39)40,35(41,42)43)25-11-9-24(10-12-25)32(51(48,49)27-15-13-26(36)14-16-27)17-18-44(20-32)30(45)22-5-7-23(8-6-22)31(46)47/h2-4,9-16,22-23H,5-8,17-20H2,1H3,(H,46,47)
InChIKeyAEIAAWBDOUMTLX-UHFFFAOYSA-N
XLogP7.60
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217810
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217671
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118208041
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 118217653
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 118217713
(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 118217712
4-[3-[4-[2-(cyclopentylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 123426013
(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 118217726
1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 118208027
1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118208143
4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 118217688
1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone
CID 118208125

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 123538028) is 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is Cc1cccc(F)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is AEIAAWBDOUMTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F8NO6S/c1-21-3-2-4-29(37)28(21)19-50-33(34(38,39)40,35(41,42)43)25-11-9-24(10-12-25)32(51(48,49)27-15-13-26(36)14-16-27)17-18-44(20-32)30(45)22-5-7-23(8-6-22)31(46)47/h2-4,9-16,22-23H,5-8,17-20H2,1H3,(H,46,47).
What are the key properties of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 747.70 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123538028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).