[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone

C23H25F4N5O2 — CID 170565685

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 170565685) has the molecular formula C23H25F4N5O2 and a molecular weight of 479.48 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
• PubChem CID: 170565685
• Molecular Formula: C23H25F4N5O2
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.19
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(OCc2ccc(F)cc2C(F)(F)F)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C23H25F4N5O2/c24-16-4-3-15(19(5-16)23(25,26)27)10-34-18-8-30(9-18)21(33)31-11-22(12-31)6-17(7-22)32-13-28-20(29-32)14-1-2-14/h3-5,13-14,17-18H,1-2,6-12H2
• InChIKey: HRXHLBLKYIBRTN-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (CID 170565685) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(F)cc2C(F)(F)F)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?

The InChIKey is HRXHLBLKYIBRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O2/c24-16-4-3-15(19(5-16)23(25,26)27)10-34-18-8-30(9-18)21(33)31-11-22(12-31)6-17(7-22)32-13-28-20(29-32)14-1-2-14/h3-5,13-14,17-18H,1-2,6-12H2.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 479.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 170565685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).