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

C22H23ClF3N5O2 — CID 166084346

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

[3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084346) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084346
• Molecular Formula: C22H23ClF3N5O2
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.15
• IUPAC Name: [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC(c2ccc(OC(F)(F)F)cc2Cl)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C22H23ClF3N5O2/c23-18-5-16(33-22(24,25)26)3-4-17(18)14-8-29(9-14)20(32)30-10-21(11-30)6-15(7-21)31-12-27-19(28-31)13-1-2-13/h3-5,12-15H,1-2,6-11H2
• InChIKey: GZXGIUKJVALKGE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084346) is [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

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

The canonical SMILES for [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(c2ccc(OC(F)(F)F)cc2Cl)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

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

The InChIKey is GZXGIUKJVALKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c23-18-5-16(33-22(24,25)26)3-4-17(18)14-8-29(9-14)20(32)30-10-21(11-30)6-15(7-21)31-12-27-19(28-31)13-1-2-13/h3-5,12-15H,1-2,6-11H2.

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

[3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 481.91 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).