3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide

C23H23ClF3N7O3 — CID 171067401

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide (PubChem CID 171067401) has the molecular formula C23H23ClF3N7O3 and a molecular weight of 537.93 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide
• PubChem CID: 171067401
• Molecular Formula: C23H23ClF3N7O3
• Molecular Weight: 537.93 g/mol
• Exact Mass: 537.15
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCOc1cc(-n2cnnc2)cc2[nH]ncc12
• InChI: InChI=1S/C23H23ClF3N7O3/c24-18-8-15(2-3-20(18)37-23(25,26)27)11-28-6-4-22(35)29-5-1-7-36-21-10-16(34-13-31-32-14-34)9-19-17(21)12-30-33-19/h2-3,8-10,12-14,28H,1,4-7,11H2,(H,29,35)(H,30,33)
• InChIKey: HKKFTLBHCVDHPC-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.93
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide (CID 171067401) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide.

What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCOc1cc(-n2cnnc2)cc2[nH]ncc12.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide?

The InChIKey is HKKFTLBHCVDHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O3/c24-18-8-15(2-3-20(18)37-23(25,26)27)11-28-6-4-22(35)29-5-1-7-36-21-10-16(34-13-31-32-14-34)9-19-17(21)12-30-33-19/h2-3,8-10,12-14,28H,1,4-7,11H2,(H,29,35)(H,30,33).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide has a molecular weight of 537.93 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]propyl]propanamide is sourced from PubChem (CID 171067401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).