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

C22H24F6N6O2 — CID 166083912

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

[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083912) has the molecular formula C22H24F6N6O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166083912
• Molecular Formula: C22H24F6N6O2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.19
• IUPAC Name: [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: COc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(n4cnc(C(F)(F)F)n4)C3)C2)C1
• InChI: InChI=1S/C22H24F6N6O2/c1-36-17-4-14(21(23,24)25)3-2-13(17)7-29-15-8-32(9-15)19(35)33-10-20(11-33)5-16(6-20)34-12-30-18(31-34)22(26,27)28/h2-4,12,15-16,29H,5-11H2,1H3
• InChIKey: COIVSAOVBRLWAW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083912) is [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

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

The canonical SMILES for [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is COc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(n4cnc(C(F)(F)F)n4)C3)C2)C1.

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

The InChIKey is COIVSAOVBRLWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O2/c1-36-17-4-14(21(23,24)25)3-2-13(17)7-29-15-8-32(9-15)19(35)33-10-20(11-33)5-16(6-20)34-12-30-18(31-34)22(26,27)28/h2-4,12,15-16,29H,5-11H2,1H3.

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

[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 518.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166083912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).