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

C23H23F3N4O4S — CID 70984514

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

4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 70984514) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 70984514
• Molecular Formula: C23H23F3N4O4S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(O)C3(O)CCC(C(=O)O)CC3)s2)c1
• InChI: InChI=1S/C23H23F3N4O4S/c1-12-8-14(10-15(9-12)29-21-27-7-4-17(30-21)23(24,25)26)16-11-28-19(35-16)18(31)22(34)5-2-13(3-6-22)20(32)33/h4,7-11,13,18,31,34H,2-3,5-6H2,1H3,(H,32,33)(H,27,29,30)
• InChIKey: FPMVQMQBZXFGLE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 70984514) is 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(O)C3(O)CCC(C(=O)O)CC3)s2)c1.

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

The InChIKey is FPMVQMQBZXFGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-12-8-14(10-15(9-12)29-21-27-7-4-17(30-21)23(24,25)26)16-11-28-19(35-16)18(31)22(34)5-2-13(3-6-22)20(32)33/h4,7-11,13,18,31,34H,2-3,5-6H2,1H3,(H,32,33)(H,27,29,30).

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

4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 508.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70984514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).