N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C23H21F6N5O4 — CID 87799992

About N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 87799992) has the molecular formula C23H21F6N5O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
• PubChem CID: 87799992
• Molecular Formula: C23H21F6N5O4
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCc3c(F)cccc3F)nn2)c(OCCOCCF)c1
• InChI: InChI=1S/C23H21F6N5O4/c24-6-7-37-8-9-38-20-10-14(21(35)31-13-23(27,28)29)4-5-19(20)34-12-18(32-33-34)22(36)30-11-15-16(25)2-1-3-17(15)26/h1-5,10,12H,6-9,11,13H2,(H,30,36)(H,31,35)
• InChIKey: BVNIKBMSHYLTCW-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The IUPAC name of N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 87799992) is N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCc3c(F)cccc3F)nn2)c(OCCOCCF)c1.

What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The InChIKey is BVNIKBMSHYLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O4/c24-6-7-37-8-9-38-20-10-14(21(35)31-13-23(27,28)29)4-5-19(20)34-12-18(32-33-34)22(36)30-11-15-16(25)2-1-3-17(15)26/h1-5,10,12H,6-9,11,13H2,(H,30,36)(H,31,35).

What are the key properties of N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87799992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).