N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C21H24F3N7O3S — CID 118640314

About N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640314) has the molecular formula C21H24F3N7O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640314
• Molecular Formula: C21H24F3N7O3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: CC(C)NC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
• InChI: InChI=1S/C21H24F3N7O3S/c1-13(2)25-19(33)16-12-31(30-27-16)9-4-3-8-18-28-29-20(35-18)26-17(32)11-14-6-5-7-15(10-14)34-21(22,23)24/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,25,33)(H,26,29,32)
• InChIKey: UBIVMLUYVSKOFL-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640314) is N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is CC(C)NC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1.

What is the InChIKey of N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The InChIKey is UBIVMLUYVSKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S/c1-13(2)25-19(33)16-12-31(30-27-16)9-4-3-8-18-28-29-20(35-18)26-17(32)11-14-6-5-7-15(10-14)34-21(22,23)24/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,25,33)(H,26,29,32).

What are the key properties of N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).