[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C22H23F4N5O3 — CID 169104235

About [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104235) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104235
• Molecular Formula: C22H23F4N5O3
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.17
• IUPAC Name: [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC(c2ccc(OC(F)(F)F)c(F)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
• InChI: InChI=1S/C22H23F4N5O3/c23-15-5-12(1-2-16(15)34-22(24,25)26)14-8-30(9-14)19(32)31-10-20(11-31)6-13(7-20)17-27-18(29-28-17)21(33)3-4-21/h1-2,5,13-14,33H,3-4,6-11H2,(H,27,28,29)
• InChIKey: SCEASECHLRGSTF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104235) is [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(c2ccc(OC(F)(F)F)c(F)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.

What is the InChIKey of [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is SCEASECHLRGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O3/c23-15-5-12(1-2-16(15)34-22(24,25)26)14-8-30(9-14)19(32)31-10-20(11-31)6-13(7-20)17-27-18(29-28-17)21(33)3-4-21/h1-2,5,13-14,33H,3-4,6-11H2,(H,27,28,29).

What are the key properties of [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 481.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).