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

C24H23F5N4O3S — CID 67262105

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

4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67262105) has the molecular formula C24H23F5N4O3S and a molecular weight of 542.53 g/mol. Its IUPAC name is 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67262105
• Molecular Formula: C24H23F5N4O3S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.14
• IUPAC Name: 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC1(C)CC(O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C(F)F)c3)s2)CCC1C(=O)O
• InChI: InChI=1S/C24H23F5N4O3S/c1-22(2)11-23(36,5-3-15(22)19(34)35)20-31-10-16(37-20)12-7-13(18(25)26)9-14(8-12)32-21-30-6-4-17(33-21)24(27,28)29/h4,6-10,15,18,36H,3,5,11H2,1-2H3,(H,34,35)(H,30,32,33)
• InChIKey: HMBLAWMAUVEOIS-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67262105) is 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)CC(O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C(F)F)c3)s2)CCC1C(=O)O.

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

The InChIKey is HMBLAWMAUVEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O3S/c1-22(2)11-23(36,5-3-15(22)19(34)35)20-31-10-16(37-20)12-7-13(18(25)26)9-14(8-12)32-21-30-6-4-17(33-21)24(27,28)29/h4,6-10,15,18,36H,3,5,11H2,1-2H3,(H,34,35)(H,30,32,33).

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

4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 542.53 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67262105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).