4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid

C25H21F3N4O4S — CID 67430291

About 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid

4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid (PubChem CID 67430291) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid
• PubChem CID: 67430291
• Molecular Formula: C25H21F3N4O4S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.12
• IUPAC Name: 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid
• SMILES: COc1cc(C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)ccc1C(=O)O
• InChI: InChI=1S/C25H21F3N4O4S/c1-13-8-14(10-16(9-13)31-23-29-7-6-20(32-23)25(26,27)28)19-12-30-22(37-19)24(2,35)15-4-5-17(21(33)34)18(11-15)36-3/h4-12,35H,1-3H3,(H,33,34)(H,29,31,32)
• InChIKey: KRICNDONEAUBAY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid?

The IUPAC name of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid (CID 67430291) is 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid is COc1cc(C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)ccc1C(=O)O.

What is the InChIKey of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid?

The InChIKey is KRICNDONEAUBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-13-8-14(10-16(9-13)31-23-29-7-6-20(32-23)25(26,27)28)19-12-30-22(37-19)24(2,35)15-4-5-17(21(33)34)18(11-15)36-3/h4-12,35H,1-3H3,(H,33,34)(H,29,31,32).

What are the key properties of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid?

4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid has a molecular weight of 530.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 67430291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).