[3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H28F3N5O3 — CID 169104688

About [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104688) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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-cyclopropyl-4-(trifluoromethyl)phenoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104688
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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(Oc2ccc(C(F)(F)F)c(C3CC3)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
• InChI: InChI=1S/C25H28F3N5O3/c26-25(27,28)19-4-3-16(7-18(19)14-1-2-14)36-17-10-32(11-17)22(34)33-12-23(13-33)8-15(9-23)20-29-21(31-30-20)24(35)5-6-24/h3-4,7,14-15,17,35H,1-2,5-6,8-13H2,(H,29,30,31)
• InChIKey: PXIXKRCRIHMCSW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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-cyclopropyl-4-(trifluoromethyl)phenoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104688) is [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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-cyclopropyl-4-(trifluoromethyl)phenoxy]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-cyclopropyl-4-(trifluoromethyl)phenoxy]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(Oc2ccc(C(F)(F)F)c(C3CC3)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.

What is the InChIKey of [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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 PXIXKRCRIHMCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)19-4-3-16(7-18(19)14-1-2-14)36-17-10-32(11-17)22(34)33-12-23(13-33)8-15(9-23)20-29-21(31-30-20)24(35)5-6-24/h3-4,7,14-15,17,35H,1-2,5-6,8-13H2,(H,29,30,31).

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

[3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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 503.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]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 169104688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).