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

C34H36F9NO6S — CID 118217779

IUPAC4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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(OCC4CCC(F)(F)CC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H36F9NO6S/c35-26-9-11-27(12-10-26)51(48,49)30(17-18-44(20-30)28(45)22-1-3-23(4-2-22)29(46)47)24-5-7-25(8-6-24)32(33(38,39)40,34(41,42)43)50-19-21-13-15-31(36,37)16-14-21/h5-12,21-23H,1-4,13-20H2,(H,46,47)/t22?,23?,30-/m0/s1
InChIKeySLSWOTVFVMFSKD-XTTWBRMDSA-N
MW757.71 g/mol
LogP7.78
Rot. Bonds9

About 4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217779) has the molecular formula C34H36F9NO6S and a molecular weight of 757.71 g/mol. Its IUPAC name is 4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217779
Molecular FormulaC34H36F9NO6S
Molecular Weight757.71 g/mol
Exact Mass757.21
IUPAC Name4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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(OCC4CCC(F)(F)CC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H36F9NO6S/c35-26-9-11-27(12-10-26)51(48,49)30(17-18-44(20-30)28(45)22-1-3-23(4-2-22)29(46)47)24-5-7-25(8-6-24)32(33(38,39)40,34(41,42)43)50-19-21-13-15-31(36,37)16-14-21/h5-12,21-23H,1-4,13-20H2,(H,46,47)/t22?,23?,30-/m0/s1
InChIKeySLSWOTVFVMFSKD-XTTWBRMDSA-N
XLogP7.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.71
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217779) is 4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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(OCC4CCC(F)(F)CC4)(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-[(4,4-difluorocyclohexyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SLSWOTVFVMFSKD-XTTWBRMDSA-N. The full InChI is InChI=1S/C34H36F9NO6S/c35-26-9-11-27(12-10-26)51(48,49)30(17-18-44(20-30)28(45)22-1-3-23(4-2-22)29(46)47)24-5-7-25(8-6-24)32(33(38,39)40,34(41,42)43)50-19-21-13-15-31(36,37)16-14-21/h5-12,21-23H,1-4,13-20H2,(H,46,47)/t22?,23?,30-/m0/s1.
What are the key properties of 4-[(3R)-3-[4-[2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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 757.71 g/mol, XLogP of 7.78, 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-[(4,4-difluorocyclohexyl)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 118217779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).