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

C35H34F7NO6S — CID 118217828

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C35H34F7NO6S/c1-22(23-5-3-2-4-6-23)49-33(34(37,38)39,35(40,41)42)27-13-11-26(12-14-27)32(50(47,48)29-17-15-28(36)16-18-29)19-20-43(21-32)30(44)24-7-9-25(10-8-24)31(45)46/h2-6,11-18,22,24-25H,7-10,19-21H2,1H3,(H,45,46)/t22-,24?,25?,32+/m1/s1
InChIKeyBISCJMCKYIZLKT-WEXAFFEPSA-N
MW729.71 g/mol
LogP7.72
Rot. Bonds9

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217828) has the molecular formula C35H34F7NO6S and a molecular weight of 729.71 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217828
Molecular FormulaC35H34F7NO6S
Molecular Weight729.71 g/mol
Exact Mass729.20
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C35H34F7NO6S/c1-22(23-5-3-2-4-6-23)49-33(34(37,38)39,35(40,41)42)27-13-11-26(12-14-27)32(50(47,48)29-17-15-28(36)16-18-29)19-20-43(21-32)30(44)24-7-9-25(10-8-24)31(45)46/h2-6,11-18,22,24-25H,7-10,19-21H2,1H3,(H,45,46)/t22-,24?,25?,32+/m1/s1
InChIKeyBISCJMCKYIZLKT-WEXAFFEPSA-N
XLogP7.72
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217828) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is C[C@@H](OC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is BISCJMCKYIZLKT-WEXAFFEPSA-N. The full InChI is InChI=1S/C35H34F7NO6S/c1-22(23-5-3-2-4-6-23)49-33(34(37,38)39,35(40,41)42)27-13-11-26(12-14-27)32(50(47,48)29-17-15-28(36)16-18-29)19-20-43(21-32)30(44)24-7-9-25(10-8-24)31(45)46/h2-6,11-18,22,24-25H,7-10,19-21H2,1H3,(H,45,46)/t22-,24?,25?,32+/m1/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]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-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 729.71 g/mol, XLogP of 7.72, 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-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(1R)-1-phenylethoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).