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

C34H31F8NO6S — CID 118218300

IUPAC4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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)c(F)c3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H31F8NO6S/c35-25-11-13-26(14-12-25)50(47,48)31(16-17-43(20-31)29(44)22-6-8-23(9-7-22)30(45)46)24-10-15-27(28(36)18-24)32(33(37,38)39,34(40,41)42)49-19-21-4-2-1-3-5-21/h1-5,10-15,18,22-23H,6-9,16-17,19-20H2,(H,45,46)/t22?,23?,31-/m0/s1
InChIKeyUMDHHGWJHDDECM-OTABCKCHSA-N
MW733.67 g/mol
LogP7.29
Rot. Bonds9

About 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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-phenylmethoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118218300) has the molecular formula C34H31F8NO6S and a molecular weight of 733.67 g/mol. Its IUPAC name is 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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-phenylmethoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118218300
Molecular FormulaC34H31F8NO6S
Molecular Weight733.67 g/mol
Exact Mass733.17
IUPAC Name4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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)c(F)c3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H31F8NO6S/c35-25-11-13-26(14-12-25)50(47,48)31(16-17-43(20-31)29(44)22-6-8-23(9-7-22)30(45)46)24-10-15-27(28(36)18-24)32(33(37,38)39,34(40,41)42)49-19-21-4-2-1-3-5-21/h1-5,10-15,18,22-23H,6-9,16-17,19-20H2,(H,45,46)/t22?,23?,31-/m0/s1
InChIKeyUMDHHGWJHDDECM-OTABCKCHSA-N
XLogP7.29
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.67
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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-phenylmethoxypropan-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-phenylmethoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118218300) is 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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-phenylmethoxypropan-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-phenylmethoxypropan-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)c(F)c3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is UMDHHGWJHDDECM-OTABCKCHSA-N. The full InChI is InChI=1S/C34H31F8NO6S/c35-25-11-13-26(14-12-25)50(47,48)31(16-17-43(20-31)29(44)22-6-8-23(9-7-22)30(45)46)24-10-15-27(28(36)18-24)32(33(37,38)39,34(40,41)42)49-19-21-4-2-1-3-5-21/h1-5,10-15,18,22-23H,6-9,16-17,19-20H2,(H,45,46)/t22?,23?,31-/m0/s1.
What are the key properties of 4-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-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-phenylmethoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 733.67 g/mol, XLogP of 7.29, 9 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-phenylmethoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118218300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).