(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid

C22H18F3NO4S — CID 159985166

About (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid

(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid (PubChem CID 159985166) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
• PubChem CID: 159985166
• Molecular Formula: C22H18F3NO4S
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.09
• IUPAC Name: (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
• SMILES: O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)C[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H18F3NO4S/c23-22(24,25)30-19-8-6-15(7-9-19)20-26-17(13-31-20)12-18(27)11-16(21(28)29)10-14-4-2-1-3-5-14/h1-9,13,16H,10-12H2,(H,28,29)/t16-/m1/s1
• InChIKey: OGFYIIKERCKFEG-MRXNPFEDSA-N
• XLogP: 5.15
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid?

The IUPAC name of (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid (CID 159985166) is (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid.

What is the SMILES notation for (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid?

The canonical SMILES for (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid is O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)C[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid?

The InChIKey is OGFYIIKERCKFEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)30-19-8-6-15(7-9-19)20-26-17(13-31-20)12-18(27)11-16(21(28)29)10-14-4-2-1-3-5-14/h1-9,13,16H,10-12H2,(H,28,29)/t16-/m1/s1.

What are the key properties of (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid?

(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid is sourced from PubChem (CID 159985166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).