1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C19H19F5N8O3 — CID 139451693

About 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 139451693) has the molecular formula C19H19F5N8O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 139451693
• Molecular Formula: C19H19F5N8O3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: CN(CC(F)CCn1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)nn1)C(=O)c1cn[nH]n1
• InChI: InChI=1S/C19H19F5N8O3/c1-31(18(34)15-8-26-29-27-15)9-12(20)4-5-32-10-16(28-30-32)17(33)25-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,25,33)(H,26,27,29)
• InChIKey: DDECHBAWXZFTDM-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 139451693) is 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is CN(CC(F)CCn1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)nn1)C(=O)c1cn[nH]n1.

What is the InChIKey of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is DDECHBAWXZFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N8O3/c1-31(18(34)15-8-26-29-27-15)9-12(20)4-5-32-10-16(28-30-32)17(33)25-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,25,33)(H,26,27,29).

What are the key properties of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139451693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).