4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C35H31F10NO7S — CID 118218350

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H31F10NO7S/c36-26-13-15-27(16-14-26)54(50,51)31(17-18-46(20-31)29(47)21-5-7-22(8-6-21)30(48)49)24-9-11-25(12-10-24)32(33(37,38)39,34(40,41)42)52-19-23-3-1-2-4-28(23)53-35(43,44)45/h1-4,9-16,21-22H,5-8,17-20H2,(H,48,49)/t21?,22?,31-/m0/s1
InChIKeyUMCJFIFJTCQCOR-WIYCPNCKSA-N
MW799.68 g/mol
LogP8.05
Rot. Bonds10

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118218350) has the molecular formula C35H31F10NO7S and a molecular weight of 799.68 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118218350
Molecular FormulaC35H31F10NO7S
Molecular Weight799.68 g/mol
Exact Mass799.17
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H31F10NO7S/c36-26-13-15-27(16-14-26)54(50,51)31(17-18-46(20-31)29(47)21-5-7-22(8-6-21)30(48)49)24-9-11-25(12-10-24)32(33(37,38)39,34(40,41)42)52-19-23-3-1-2-4-28(23)53-35(43,44)45/h1-4,9-16,21-22H,5-8,17-20H2,(H,48,49)/t21?,22?,31-/m0/s1
InChIKeyUMCJFIFJTCQCOR-WIYCPNCKSA-N
XLogP8.05
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.68
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-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-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118218350) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4OC(F)(F)F)(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-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is UMCJFIFJTCQCOR-WIYCPNCKSA-N. The full InChI is InChI=1S/C35H31F10NO7S/c36-26-13-15-27(16-14-26)54(50,51)31(17-18-46(20-31)29(47)21-5-7-22(8-6-21)30(48)49)24-9-11-25(12-10-24)32(33(37,38)39,34(40,41)42)52-19-23-3-1-2-4-28(23)53-35(43,44)45/h1-4,9-16,21-22H,5-8,17-20H2,(H,48,49)/t21?,22?,31-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 799.68 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118218350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).