N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine

C24H25F4N7O2 — CID 171067600

About N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine

N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine (PubChem CID 171067600) has the molecular formula C24H25F4N7O2 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
• PubChem CID: 171067600
• Molecular Formula: C24H25F4N7O2
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
• SMILES: Fc1cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)ccc1OC(F)(F)F
• InChI: InChI=1S/C24H25F4N7O2/c25-20-7-16(3-4-23(20)37-24(26,27)28)10-29-5-1-2-6-36-18-12-34(13-18)22-9-17(35-14-31-32-15-35)8-21-19(22)11-30-33-21/h3-4,7-9,11,14-15,18,29H,1-2,5-6,10,12-13H2,(H,30,33)
• InChIKey: SBKUCUQITJMTEO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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 N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?

The IUPAC name of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine (CID 171067600) is N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine.

What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?

The canonical SMILES for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine is Fc1cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)ccc1OC(F)(F)F.

What is the InChIKey of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?

The InChIKey is SBKUCUQITJMTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O2/c25-20-7-16(3-4-23(20)37-24(26,27)28)10-29-5-1-2-6-36-18-12-34(13-18)22-9-17(35-14-31-32-15-35)8-21-19(22)11-30-33-21/h3-4,7-9,11,14-15,18,29H,1-2,5-6,10,12-13H2,(H,30,33).

What are the key properties of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?

N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine has a molecular weight of 519.50 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine is sourced from PubChem (CID 171067600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).