4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid

C26H28F3N3O2S2 — CID 167475650

About 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid

4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid (PubChem CID 167475650) has the molecular formula C26H28F3N3O2S2 and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid
• PubChem CID: 167475650
• Molecular Formula: C26H28F3N3O2S2
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.16
• IUPAC Name: 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid
• SMILES: CNc1cc(C(=O)O)ccc1NSc1csc(-c2ccc(C3CCC(C)(C)CC3)cc2C(F)(F)F)n1
• InChI: InChI=1S/C26H28F3N3O2S2/c1-25(2)10-8-15(9-11-25)16-4-6-18(19(12-16)26(27,28)29)23-31-22(14-35-23)36-32-20-7-5-17(24(33)34)13-21(20)30-3/h4-7,12-15,30,32H,8-11H2,1-3H3,(H,33,34)
• InChIKey: PILFVJHKIQKERM-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid?

The IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid (CID 167475650) is 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid.

What is the SMILES notation for 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid?

The canonical SMILES for 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid is CNc1cc(C(=O)O)ccc1NSc1csc(-c2ccc(C3CCC(C)(C)CC3)cc2C(F)(F)F)n1.

What is the InChIKey of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid?

The InChIKey is PILFVJHKIQKERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2S2/c1-25(2)10-8-15(9-11-25)16-4-6-18(19(12-16)26(27,28)29)23-31-22(14-35-23)36-32-20-7-5-17(24(33)34)13-21(20)30-3/h4-7,12-15,30,32H,8-11H2,1-3H3,(H,33,34).

What are the key properties of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid?

4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid has a molecular weight of 535.66 g/mol, XLogP of 8.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid is sourced from PubChem (CID 167475650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).