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

C26H30F3N5O2 — CID 169104206

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone (PubChem CID 169104206) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone
• PubChem CID: 169104206
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(c2ccc(C3CC(O)(C(F)(F)F)C3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C26H30F3N5O2/c27-26(28,29)25(36)9-18(10-25)15-1-3-16(4-2-15)20-11-33(12-20)23(35)34-13-24(14-34)7-19(8-24)22-30-21(31-32-22)17-5-6-17/h1-4,17-20,36H,5-14H2,(H,30,31,32)
• InChIKey: UEIZJHIFZDHGCE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone (CID 169104206) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone.

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

The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(C3CC(O)(C(F)(F)F)C3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone?

The InChIKey is UEIZJHIFZDHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c27-26(28,29)25(36)9-18(10-25)15-1-3-16(4-2-15)20-11-33(12-20)23(35)34-13-24(14-34)7-19(8-24)22-30-21(31-32-22)17-5-6-17/h1-4,17-20,36H,5-14H2,(H,30,31,32).

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone has a molecular weight of 501.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).