3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide

C23H24ClF3N8O2 — CID 171067455

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide (PubChem CID 171067455) has the molecular formula C23H24ClF3N8O2 and a molecular weight of 536.95 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide
• PubChem CID: 171067455
• Molecular Formula: C23H24ClF3N8O2
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.17
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2cnnc2)cc2cn[nH]c12
• InChI: InChI=1S/C23H24ClF3N8O2/c24-18-8-15(2-3-20(18)37-23(25,26)27)11-28-7-4-21(36)30-6-1-5-29-19-10-17(35-13-32-33-14-35)9-16-12-31-34-22(16)19/h2-3,8-10,12-14,28-29H,1,4-7,11H2,(H,30,36)(H,31,34)
• InChIKey: QRLBNPRZQYTUFH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.95
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide (CID 171067455) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide.

What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2cnnc2)cc2cn[nH]c12.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide?

The InChIKey is QRLBNPRZQYTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N8O2/c24-18-8-15(2-3-20(18)37-23(25,26)27)11-28-7-4-21(36)30-6-1-5-29-19-10-17(35-13-32-33-14-35)9-16-12-31-34-22(16)19/h2-3,8-10,12-14,28-29H,1,4-7,11H2,(H,30,36)(H,31,34).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide has a molecular weight of 536.95 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 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-[[5-(1,2,4-triazol-4-yl)-1H-indazol-7-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).