bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide

C24H13F12N5O7S — CID 66563674

About bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide

bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 66563674) has the molecular formula C24H13F12N5O7S and a molecular weight of 743.44 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 66563674
• Molecular Formula: C24H13F12N5O7S
• Molecular Weight: 743.44 g/mol
• Exact Mass: 743.03
• IUPAC Name: bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1cnc(NC(=O)c2ccccc2OC(F)(F)F)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H11F6N5O3S.2C2HF3O2/c21-19(22,23)9-5-6-11-12(7-9)29-17(28-11)30-16(33)14-8-27-18(35-14)31-15(32)10-3-1-2-4-13(10)34-20(24,25)26;2*3-2(4,5)1(6)7/h1-8H,(H,27,31,32)(H2,28,29,30,33);2*(H,6,7)
• InChIKey: XXKSKVHKCHYGDJ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 183.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.44
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide (CID 66563674) is bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide is O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1cnc(NC(=O)c2ccccc2OC(F)(F)F)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is XXKSKVHKCHYGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N5O3S.2C2HF3O2/c21-19(22,23)9-5-6-11-12(7-9)29-17(28-11)30-16(33)14-8-27-18(35-14)31-15(32)10-3-1-2-4-13(10)34-20(24,25)26;2*3-2(4,5)1(6)7/h1-8H,(H,27,31,32)(H2,28,29,30,33);2*(H,6,7).

What are the key properties of bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 743.44 g/mol, XLogP of 6.71, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,2-trifluoroacetic acid);2-[[2-(trifluoromethoxy)benzoyl]amino]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 66563674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).