3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid

C20H16F6N4O3S2 — CID 177381579

About 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid

3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 177381579) has the molecular formula C20H16F6N4O3S2 and a molecular weight of 538.50 g/mol. Its IUPAC name is 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 177381579
• Molecular Formula: C20H16F6N4O3S2
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.06
• IUPAC Name: 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
• SMILES: CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)n2)s1
• InChI: InChI=1S/C20H16F6N4O3S2/c1-18(2,3)15(33)30-17-29-13(20(24,25)26)12(35-17)11-7-34-16(28-11)27-10-5-8(14(31)32)4-9(6-10)19(21,22)23/h4-7H,1-3H3,(H,27,28)(H,31,32)(H,29,30,33)
• InChIKey: ZQMLDVSESSGJKV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid (CID 177381579) is 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid is CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)n2)s1.

What is the InChIKey of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?

The InChIKey is ZQMLDVSESSGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O3S2/c1-18(2,3)15(33)30-17-29-13(20(24,25)26)12(35-17)11-7-34-16(28-11)27-10-5-8(14(31)32)4-9(6-10)19(21,22)23/h4-7H,1-3H3,(H,27,28)(H,31,32)(H,29,30,33).

What are the key properties of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?

3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 538.50 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177381579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).