4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C34H38F7NO6S — CID 118217776

IUPAC4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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(OCC4CCCCC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H38F7NO6S/c35-27-14-16-28(17-15-27)49(46,47)31(18-19-42(21-31)29(43)23-6-8-24(9-7-23)30(44)45)25-10-12-26(13-11-25)32(33(36,37)38,34(39,40)41)48-20-22-4-2-1-3-5-22/h10-17,22-24H,1-9,18-21H2,(H,44,45)/t23?,24?,31-/m0/s1
InChIKeyLNEQCJSAUMDARD-HIKYDRHYSA-N
MW721.73 g/mol
LogP7.53
Rot. Bonds9

About 4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217776) has the molecular formula C34H38F7NO6S and a molecular weight of 721.73 g/mol. Its IUPAC name is 4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217776
Molecular FormulaC34H38F7NO6S
Molecular Weight721.73 g/mol
Exact Mass721.23
IUPAC Name4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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(OCC4CCCCC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H38F7NO6S/c35-27-14-16-28(17-15-27)49(46,47)31(18-19-42(21-31)29(43)23-6-8-24(9-7-23)30(44)45)25-10-12-26(13-11-25)32(33(36,37)38,34(39,40)41)48-20-22-4-2-1-3-5-22/h10-17,22-24H,1-9,18-21H2,(H,44,45)/t23?,24?,31-/m0/s1
InChIKeyLNEQCJSAUMDARD-HIKYDRHYSA-N
XLogP7.53
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.73
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217776) is 4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-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(OCC4CCCCC4)(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-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is LNEQCJSAUMDARD-HIKYDRHYSA-N. The full InChI is InChI=1S/C34H38F7NO6S/c35-27-14-16-28(17-15-27)49(46,47)31(18-19-42(21-31)29(43)23-6-8-24(9-7-23)30(44)45)25-10-12-26(13-11-25)32(33(36,37)38,34(39,40)41)48-20-22-4-2-1-3-5-22/h10-17,22-24H,1-9,18-21H2,(H,44,45)/t23?,24?,31-/m0/s1.
What are the key properties of 4-[(3R)-3-[4-[2-(cyclohexylmethoxy)-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-(cyclohexylmethoxy)-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 721.73 g/mol, XLogP of 7.53, 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-(cyclohexylmethoxy)-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 118217776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).