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

C35H33F8NO7S — CID 118217816

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(F)c1COC(c1ccc([C@]2(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/C35H33F8NO7S/c1-50-29-4-2-3-28(37)27(29)19-51-33(34(38,39)40,35(41,42)43)24-11-9-23(10-12-24)32(52(48,49)26-15-13-25(36)14-16-26)17-18-44(20-32)30(45)21-5-7-22(8-6-21)31(46)47/h2-4,9-16,21-22H,5-8,17-20H2,1H3,(H,46,47)/t21?,22?,32-/m0/s1
InChIKeyNNNWKABZMXTXEL-WQMAOOLXSA-N
MW763.70 g/mol
LogP7.30
Rot. Bonds10

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

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217816) has the molecular formula C35H33F8NO7S and a molecular weight of 763.70 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217816
Molecular FormulaC35H33F8NO7S
Molecular Weight763.70 g/mol
Exact Mass763.18
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(F)c1COC(c1ccc([C@]2(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/C35H33F8NO7S/c1-50-29-4-2-3-28(37)27(29)19-51-33(34(38,39)40,35(41,42)43)24-11-9-23(10-12-24)32(52(48,49)26-15-13-25(36)14-16-26)17-18-44(20-32)30(45)21-5-7-22(8-6-21)31(46)47/h2-4,9-16,21-22H,5-8,17-20H2,1H3,(H,46,47)/t21?,22?,32-/m0/s1
InChIKeyNNNWKABZMXTXEL-WQMAOOLXSA-N
XLogP7.30
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.70
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217816) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is COc1cccc(F)c1COC(c1ccc([C@]2(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-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NNNWKABZMXTXEL-WQMAOOLXSA-N. The full InChI is InChI=1S/C35H33F8NO7S/c1-50-29-4-2-3-28(37)27(29)19-51-33(34(38,39)40,35(41,42)43)24-11-9-23(10-12-24)32(52(48,49)26-15-13-25(36)14-16-26)17-18-44(20-32)30(45)21-5-7-22(8-6-21)31(46)47/h2-4,9-16,21-22H,5-8,17-20H2,1H3,(H,46,47)/t21?,22?,32-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 763.70 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).