3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide

C19H21F5N8O3 — CID 154982626

About 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide

3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide (PubChem CID 154982626) has the molecular formula C19H21F5N8O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
• PubChem CID: 154982626
• Molecular Formula: C19H21F5N8O3
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.17
• IUPAC Name: 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
• SMILES: CNC(=O)C1=CN(CCC(F)Cn2cc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)NN1
• InChI: InChI=1S/C19H21F5N8O3/c1-25-18(34)15-9-31(29-27-15)5-4-12(20)8-32-10-16(28-30-32)26-17(33)7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,9-10,12,27,29H,4-5,7-8H2,1H3,(H,25,34)(H,26,33)
• InChIKey: GCMYDPIBZLBDON-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?

The IUPAC name of 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide (CID 154982626) is 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide.

What is the SMILES notation for 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?

The canonical SMILES for 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide is CNC(=O)C1=CN(CCC(F)Cn2cc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)NN1.

What is the InChIKey of 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?

The InChIKey is GCMYDPIBZLBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5N8O3/c1-25-18(34)15-9-31(29-27-15)5-4-12(20)8-32-10-16(28-30-32)26-17(33)7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,9-10,12,27,29H,4-5,7-8H2,1H3,(H,25,34)(H,26,33).

What are the key properties of 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?

3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 1.14, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide is sourced from PubChem (CID 154982626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).