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

C24H25F3N4O4S — CID 70892752

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

1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 70892752) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 70892752
• Molecular Formula: C24H25F3N4O4S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC1(C)CC(c2ncc(-c3cc(CO)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCC1(O)C(=O)O
• InChI: InChI=1S/C24H25F3N4O4S/c1-22(2)10-14(3-5-23(22,35)20(33)34)19-29-11-17(36-19)15-7-13(12-32)8-16(9-15)30-21-28-6-4-18(31-21)24(25,26)27/h4,6-9,11,14,32,35H,3,5,10,12H2,1-2H3,(H,33,34)(H,28,30,31)
• InChIKey: IQAQAEKVRKHHBI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 70892752) is 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)CC(c2ncc(-c3cc(CO)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCC1(O)C(=O)O.

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

The InChIKey is IQAQAEKVRKHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-22(2)10-14(3-5-23(22,35)20(33)34)19-29-11-17(36-19)15-7-13(12-32)8-16(9-15)30-21-28-6-4-18(31-21)24(25,26)27/h4,6-9,11,14,32,35H,3,5,10,12H2,1-2H3,(H,33,34)(H,28,30,31).

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

1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 4.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-4-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70892752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).