(2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C24H18F9NO6S — CID 137359406

IUPAC(2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C24H18F9NO6S/c25-22(26,27)15-9-12(14-3-1-2-4-17(14)40-24(31,32)33)5-6-18(15)41(38,39)13-10-16(19(35)36)34(11-13)20(37)21(7-8-21)23(28,29)30/h1-6,9,13,16H,7-8,10-11H2,(H,35,36)/t13-,16+/m1/s1
InChIKeyXQEOPJDEHNQXEI-CJNGLKHVSA-N
MW619.46 g/mol
LogP5.44
Rot. Bonds6

About (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 137359406) has the molecular formula C24H18F9NO6S and a molecular weight of 619.46 g/mol. Its IUPAC name is (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID137359406
Molecular FormulaC24H18F9NO6S
Molecular Weight619.46 g/mol
Exact Mass619.07
IUPAC Name(2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C24H18F9NO6S/c25-22(26,27)15-9-12(14-3-1-2-4-17(14)40-24(31,32)33)5-6-18(15)41(38,39)13-10-16(19(35)36)34(11-13)20(37)21(7-8-21)23(28,29)30/h1-6,9,13,16H,7-8,10-11H2,(H,35,36)/t13-,16+/m1/s1
InChIKeyXQEOPJDEHNQXEI-CJNGLKHVSA-N
XLogP5.44
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 137359406) is (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XQEOPJDEHNQXEI-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H18F9NO6S/c25-22(26,27)15-9-12(14-3-1-2-4-17(14)40-24(31,32)33)5-6-18(15)41(38,39)13-10-16(19(35)36)34(11-13)20(37)21(7-8-21)23(28,29)30/h1-6,9,13,16H,7-8,10-11H2,(H,35,36)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 619.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137359406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).