N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

C21H23ClF3N9O2 — CID 118640985

About N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640985) has the molecular formula C21H23ClF3N9O2 and a molecular weight of 525.92 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640985
• Molecular Formula: C21H23ClF3N9O2
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(CN1CC(F)(F)C1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1
• InChI: InChI=1S/C21H23ClF3N9O2/c22-15-3-4-16(23)14(7-15)8-26-20(36)17-9-33(30-28-17)5-1-2-6-34-10-18(29-31-34)27-19(35)11-32-12-21(24,25)13-32/h3-4,7,9-10H,1-2,5-6,8,11-13H2,(H,26,36)(H,27,35)
• InChIKey: SPKNGHMVEXJFTJ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	1.96
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-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640985) is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(CN1CC(F)(F)C1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1.

What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is SPKNGHMVEXJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N9O2/c22-15-3-4-16(23)14(7-15)8-26-20(36)17-9-33(30-28-17)5-1-2-6-34-10-18(29-31-34)27-19(35)11-32-12-21(24,25)13-32/h3-4,7,9-10H,1-2,5-6,8,11-13H2,(H,26,36)(H,27,35).

What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 525.92 g/mol, XLogP of 1.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).