1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide

C20H23F4N7O3S — CID 154982658

About 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide

1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide (PubChem CID 154982658) has the molecular formula C20H23F4N7O3S and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide
• PubChem CID: 154982658
• Molecular Formula: C20H23F4N7O3S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide
• SMILES: CC(=O)Nc1nnc(CCC(F)CN2C=C(C(=O)NCc3cccc(OC(F)(F)F)c3)N(C)N2)s1
• InChI: InChI=1S/C20H23F4N7O3S/c1-12(32)26-19-28-27-17(35-19)7-6-14(21)10-31-11-16(30(2)29-31)18(33)25-9-13-4-3-5-15(8-13)34-20(22,23)24/h3-5,8,11,14,29H,6-7,9-10H2,1-2H3,(H,25,33)(H,26,28,32)
• InChIKey: QVRGFLCBDSTJKQ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide?

The IUPAC name of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide (CID 154982658) is 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide.

What is the SMILES notation for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide?

The canonical SMILES for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide is CC(=O)Nc1nnc(CCC(F)CN2C=C(C(=O)NCc3cccc(OC(F)(F)F)c3)N(C)N2)s1.

What is the InChIKey of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide?

The InChIKey is QVRGFLCBDSTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N7O3S/c1-12(32)26-19-28-27-17(35-19)7-6-14(21)10-31-11-16(30(2)29-31)18(33)25-9-13-4-3-5-15(8-13)34-20(22,23)24/h3-5,8,11,14,29H,6-7,9-10H2,1-2H3,(H,25,33)(H,26,28,32).

What are the key properties of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide?

1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 154982658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).