(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C22H20F6N2O5S2 — CID 130366310

IUPAC(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H20F6N2O5S2/c1-10-17(36-11(2)29-10)12-3-4-16(14(7-12)21(23,24)25)37(34,35)13-8-15(18(31)32)30(9-13)19(33)20(5-6-20)22(26,27)28/h3-4,7,13,15H,5-6,8-9H2,1-2H3,(H,31,32)/t13-,15+/m1/s1
InChIKeyHNOKETHGDDBYEM-HIFRSBDPSA-N
MW570.53 g/mol
LogP4.62
Rot. Bonds5

About (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 130366310) has the molecular formula C22H20F6N2O5S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID130366310
Molecular FormulaC22H20F6N2O5S2
Molecular Weight570.53 g/mol
Exact Mass570.07
IUPAC Name(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H20F6N2O5S2/c1-10-17(36-11(2)29-10)12-3-4-16(14(7-12)21(23,24)25)37(34,35)13-8-15(18(31)32)30(9-13)19(33)20(5-6-20)22(26,27)28/h3-4,7,13,15H,5-6,8-9H2,1-2H3,(H,31,32)/t13-,15+/m1/s1
InChIKeyHNOKETHGDDBYEM-HIFRSBDPSA-N
XLogP4.62
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 130366310) is (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is Cc1nc(C)c(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HNOKETHGDDBYEM-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H20F6N2O5S2/c1-10-17(36-11(2)29-10)12-3-4-16(14(7-12)21(23,24)25)37(34,35)13-8-15(18(31)32)30(9-13)19(33)20(5-6-20)22(26,27)28/h3-4,7,13,15H,5-6,8-9H2,1-2H3,(H,31,32)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 570.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130366310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).