(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid

C22H17F3N2O3S — CID 71240102

IUPAC(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)15-8-6-14(7-9-15)18-12-31-19(26-18)20(28)27-10-16(17(11-27)21(29)30)13-4-2-1-3-5-13/h1-9,12,16-17H,10-11H2,(H,29,30)/t16-,17+/m0/s1
InChIKeyGHTHMOQKHGQZLE-DLBZAZTESA-N
MW446.45 g/mol
LogP4.77
Rot. Bonds4

About (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 71240102) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID71240102
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)15-8-6-14(7-9-15)18-12-31-19(26-18)20(28)27-10-16(17(11-27)21(29)30)13-4-2-1-3-5-13/h1-9,12,16-17H,10-11H2,(H,29,30)/t16-,17+/m0/s1
InChIKeyGHTHMOQKHGQZLE-DLBZAZTESA-N
XLogP4.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 71240102) is (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GHTHMOQKHGQZLE-DLBZAZTESA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c23-22(24,25)15-8-6-14(7-9-15)18-12-31-19(26-18)20(28)27-10-16(17(11-27)21(29)30)13-4-2-1-3-5-13/h1-9,12,16-17H,10-11H2,(H,29,30)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71240102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).