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

C25H25F3N8O2S — CID 67256820

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

N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide (PubChem CID 67256820) has the molecular formula C25H25F3N8O2S and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide
• PubChem CID: 67256820
• Molecular Formula: C25H25F3N8O2S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(NC(=O)Cn4ccnn4)CC3)s2)c1
• InChI: InChI=1S/C25H25F3N8O2S/c1-15-10-16(12-18(11-15)33-23-29-7-4-20(34-23)25(26,27)28)19-13-30-22(39-19)24(38)5-2-17(3-6-24)32-21(37)14-36-9-8-31-35-36/h4,7-13,17,38H,2-3,5-6,14H2,1H3,(H,32,37)(H,29,33,34)
• InChIKey: BUXRKYSGQSAXKI-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide (CID 67256820) is N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide.

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

The canonical SMILES for N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(NC(=O)Cn4ccnn4)CC3)s2)c1.

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

The InChIKey is BUXRKYSGQSAXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2S/c1-15-10-16(12-18(11-15)33-23-29-7-4-20(34-23)25(26,27)28)19-13-30-22(39-19)24(38)5-2-17(3-6-24)32-21(37)14-36-9-8-31-35-36/h4,7-13,17,38H,2-3,5-6,14H2,1H3,(H,32,37)(H,29,33,34).

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

N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide has a molecular weight of 558.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 67256820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).