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

C23H27ClF3N9O2 — CID 118640616

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

N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640616) has the molecular formula C23H27ClF3N9O2 and a molecular weight of 553.98 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640616
• Molecular Formula: C23H27ClF3N9O2
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(CN1CCC(F)(F)CC1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1
• InChI: InChI=1S/C23H27ClF3N9O2/c24-17-3-4-18(25)16(11-17)12-28-22(38)19-13-35(32-30-19)7-1-2-8-36-14-20(31-33-36)29-21(37)15-34-9-5-23(26,27)6-10-34/h3-4,11,13-14H,1-2,5-10,12,15H2,(H,28,38)(H,29,37)
• InChIKey: ADRAGOUUFYWILM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	2.74
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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640616) is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(CN1CCC(F)(F)CC1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1.

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

The InChIKey is ADRAGOUUFYWILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N9O2/c24-17-3-4-18(25)16(11-17)12-28-22(38)19-13-35(32-30-19)7-1-2-8-36-14-20(31-33-36)29-21(37)15-34-9-5-23(26,27)6-10-34/h3-4,11,13-14H,1-2,5-10,12,15H2,(H,28,38)(H,29,37).

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

N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 553.98 g/mol, XLogP of 2.74, 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-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).