4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C28H27F8NO6S — CID 118208059

IUPAC4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H27F8NO6S/c1-43-26(27(31,32)33,28(34,35)36)21-11-6-18(14-22(21)30)25(44(41,42)20-9-7-19(29)8-10-20)12-13-37(15-25)23(38)16-2-4-17(5-3-16)24(39)40/h6-11,14,16-17H,2-5,12-13,15H2,1H3,(H,39,40)/t16?,17?,25-/m0/s1
InChIKeyUHMKMROEJNUKLC-SBSMMSGMSA-N
MW657.58 g/mol
LogP5.72
Rot. Bonds7

About 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118208059) has the molecular formula C28H27F8NO6S and a molecular weight of 657.58 g/mol. Its IUPAC name is 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118208059
Molecular FormulaC28H27F8NO6S
Molecular Weight657.58 g/mol
Exact Mass657.14
IUPAC Name4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H27F8NO6S/c1-43-26(27(31,32)33,28(34,35)36)21-11-6-18(14-22(21)30)25(44(41,42)20-9-7-19(29)8-10-20)12-13-37(15-25)23(38)16-2-4-17(5-3-16)24(39)40/h6-11,14,16-17H,2-5,12-13,15H2,1H3,(H,39,40)/t16?,17?,25-/m0/s1
InChIKeyUHMKMROEJNUKLC-SBSMMSGMSA-N
XLogP5.72
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118208059) is 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is UHMKMROEJNUKLC-SBSMMSGMSA-N. The full InChI is InChI=1S/C28H27F8NO6S/c1-43-26(27(31,32)33,28(34,35)36)21-11-6-18(14-22(21)30)25(44(41,42)20-9-7-19(29)8-10-20)12-13-37(15-25)23(38)16-2-4-17(5-3-16)24(39)40/h6-11,14,16-17H,2-5,12-13,15H2,1H3,(H,39,40)/t16?,17?,25-/m0/s1.
What are the key properties of 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 657.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).