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

C23H26F3N5O3S — CID 166084182

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

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 166084182) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone
• PubChem CID: 166084182
• Molecular Formula: C23H26F3N5O3S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.17
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(OCc2ccc(SC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
• InChI: InChI=1S/C23H26F3N5O3S/c24-23(25,26)35-18-3-1-15(2-4-18)11-34-17-9-29(10-17)20(32)30-12-21(13-30)7-16(8-21)31-14-27-19(28-31)22(33)5-6-22/h1-4,14,16-17,33H,5-13H2
• InChIKey: RSORCWCAYBVWKT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone (CID 166084182) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone.

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

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(SC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.

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

The InChIKey is RSORCWCAYBVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c24-23(25,26)35-18-3-1-15(2-4-18)11-34-17-9-29(10-17)20(32)30-12-21(13-30)7-16(8-21)31-14-27-19(28-31)22(33)5-6-22/h1-4,14,16-17,33H,5-13H2.

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

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 509.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 166084182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).