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

C24H19F3N4O3S — CID 73332162

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

4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (PubChem CID 73332162) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
• PubChem CID: 73332162
• Molecular Formula: C24H19F3N4O3S
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.11
• IUPAC Name: 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@](C)(O)c3ccc(C(=O)O)cc3)s2)c1
• InChI: InChI=1S/C24H19F3N4O3S/c1-13-9-15(11-17(10-13)30-22-28-8-7-19(31-22)24(25,26)27)18-12-29-21(35-18)23(2,34)16-5-3-14(4-6-16)20(32)33/h3-12,34H,1-2H3,(H,32,33)(H,28,30,31)/t23-/m1/s1
• InChIKey: NQBPSXGCDSSTGM-HSZRJFAPSA-N
• XLogP: 5.62
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (CID 73332162) is 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@](C)(O)c3ccc(C(=O)O)cc3)s2)c1.

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

The InChIKey is NQBPSXGCDSSTGM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-13-9-15(11-17(10-13)30-22-28-8-7-19(31-22)24(25,26)27)18-12-29-21(35-18)23(2,34)16-5-3-14(4-6-16)20(32)33/h3-12,34H,1-2H3,(H,32,33)(H,28,30,31)/t23-/m1/s1.

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

4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid has a molecular weight of 500.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 73332162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).