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]cyclohexane-1-carboxylic acid

C34H30F9NO6S — CID 118217646

IUPAC4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H30F9NO6S/c35-24-12-14-25(15-13-24)51(48,49)31(16-17-44(19-31)29(45)20-4-6-21(7-5-20)30(46)47)22-8-10-23(11-9-22)32(33(38,39)40,34(41,42)43)50-18-26-27(36)2-1-3-28(26)37/h1-3,8-15,20-21H,4-7,16-19H2,(H,46,47)/t20?,21?,31-/m0/s1
InChIKeyBFZCOFNHRDYFJK-RNNXAFDXSA-N
MW751.66 g/mol
LogP7.43
Rot. Bonds9

About 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]cyclohexane-1-carboxylic acid

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]cyclohexane-1-carboxylic acid (PubChem CID 118217646) has the molecular formula C34H30F9NO6S and a molecular weight of 751.66 g/mol. Its IUPAC name is 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]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217646
Molecular FormulaC34H30F9NO6S
Molecular Weight751.66 g/mol
Exact Mass751.17
IUPAC Name4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H30F9NO6S/c35-24-12-14-25(15-13-24)51(48,49)31(16-17-44(19-31)29(45)20-4-6-21(7-5-20)30(46)47)22-8-10-23(11-9-22)32(33(38,39)40,34(41,42)43)50-18-26-27(36)2-1-3-28(26)37/h1-3,8-15,20-21H,4-7,16-19H2,(H,46,47)/t20?,21?,31-/m0/s1
InChIKeyBFZCOFNHRDYFJK-RNNXAFDXSA-N
XLogP7.43
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.66
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]cyclohexane-1-carboxylic acid?
The IUPAC name of 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]cyclohexane-1-carboxylic acid (CID 118217646) is 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]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 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]cyclohexane-1-carboxylic acid?
The canonical SMILES for 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]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 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]cyclohexane-1-carboxylic acid?
The InChIKey is BFZCOFNHRDYFJK-RNNXAFDXSA-N. The full InChI is InChI=1S/C34H30F9NO6S/c35-24-12-14-25(15-13-24)51(48,49)31(16-17-44(19-31)29(45)20-4-6-21(7-5-20)30(46)47)22-8-10-23(11-9-22)32(33(38,39)40,34(41,42)43)50-18-26-27(36)2-1-3-28(26)37/h1-3,8-15,20-21H,4-7,16-19H2,(H,46,47)/t20?,21?,31-/m0/s1.
What are the key properties of 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]cyclohexane-1-carboxylic acid?
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]cyclohexane-1-carboxylic acid has a molecular weight of 751.66 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).