5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C19H17F7N8O2S — CID 118640453

About 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640453) has the molecular formula C19H17F7N8O2S and a molecular weight of 554.45 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 118640453
• Molecular Formula: C19H17F7N8O2S
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.11
• IUPAC Name: 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1
• InChI: InChI=1S/C19H17F7N8O2S/c20-12(7-34-8-13(30-33-34)15(35)29-9-18(21,22)23)1-2-14-31-32-17(37-14)16(36)28-5-10-3-11(6-27-4-10)19(24,25)26/h3-4,6,8,12H,1-2,5,7,9H2,(H,28,36)(H,29,35)
• InChIKey: HQYLNAPTXSSAFK-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640453) is 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCC(F)(F)F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1.

What is the InChIKey of 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is HQYLNAPTXSSAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7N8O2S/c20-12(7-34-8-13(30-33-34)15(35)29-9-18(21,22)23)1-2-14-31-32-17(37-14)16(36)28-5-10-3-11(6-27-4-10)19(24,25)26/h3-4,6,8,12H,1-2,5,7,9H2,(H,28,36)(H,29,35).

What are the key properties of 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 554.45 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).