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

C28H25F3N4O3S — CID 67429988

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

4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid (PubChem CID 67429988) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid
• PubChem CID: 67429988
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCCC(c4ccc(C(=O)O)cc4)C3)s2)c1
• InChI: InChI=1S/C28H25F3N4O3S/c1-16-11-20(13-21(12-16)34-26-32-10-8-23(35-26)28(29,30)31)22-15-33-25(39-22)27(38)9-2-3-19(14-27)17-4-6-18(7-5-17)24(36)37/h4-8,10-13,15,19,38H,2-3,9,14H2,1H3,(H,36,37)(H,32,34,35)
• InChIKey: GQBPEGGSRXDDRW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid (CID 67429988) is 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid.

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

The canonical SMILES for 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCCC(c4ccc(C(=O)O)cc4)C3)s2)c1.

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

The InChIKey is GQBPEGGSRXDDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c1-16-11-20(13-21(12-16)34-26-32-10-8-23(35-26)28(29,30)31)22-15-33-25(39-22)27(38)9-2-3-19(14-27)17-4-6-18(7-5-17)24(36)37/h4-8,10-13,15,19,38H,2-3,9,14H2,1H3,(H,36,37)(H,32,34,35).

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

4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid has a molecular weight of 554.59 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid is sourced from PubChem (CID 67429988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).