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

C24H25F3N6O2S — CID 123261263

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

4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 123261263) has the molecular formula C24H25F3N6O2S and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 123261263
• Molecular Formula: C24H25F3N6O2S
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: [H]/N=C/c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C(=O)O)C(C)(C)C3)s2)c1N
• InChI: InChI=1S/C24H25F3N6O2S/c1-23(2)9-12(3-4-16(23)21(34)35)20-31-11-17(36-20)15-8-14(7-13(10-28)19(15)29)32-22-30-6-5-18(33-22)24(25,26)27/h5-8,10-12,16,28H,3-4,9,29H2,1-2H3,(H,34,35)(H,30,32,33)/b28-10+
• InChIKey: WYLHDVSHWXQGDW-ORBVJSQLSA-N
• XLogP: 5.94
• TPSA: 137.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 123261263) is 4-[5-[2-amino-3-methanimidoyl-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 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is [H]/N=C/c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C(=O)O)C(C)(C)C3)s2)c1N.

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

The InChIKey is WYLHDVSHWXQGDW-ORBVJSQLSA-N. The full InChI is InChI=1S/C24H25F3N6O2S/c1-23(2)9-12(3-4-16(23)21(34)35)20-31-11-17(36-20)15-8-14(7-13(10-28)19(15)29)32-22-30-6-5-18(33-22)24(25,26)27/h5-8,10-12,16,28H,3-4,9,29H2,1-2H3,(H,34,35)(H,30,32,33)/b28-10+.

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

4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-amino-3-methanimidoyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123261263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).