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

C22H23F4N5O2 — CID 169105366

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)c(F)c2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H23F4N5O2/c23-16-5-13(3-4-17(16)33-22(24,25)26)15-8-30(9-15)20(32)31-10-21(11-31)6-14(7-21)19-27-18(28-29-19)12-1-2-12/h3-5,12,14-15H,1-2,6-11H2,(H,27,28,29)
InChIKeyHIMNVNBKBFHIMF-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.12
Rot. Bonds4

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone (PubChem CID 169105366) has the molecular formula C22H23F4N5O2 and a molecular weight of 465.45 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
PubChem CID169105366
Molecular FormulaC22H23F4N5O2
Molecular Weight465.45 g/mol
Exact Mass465.18
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)c(F)c2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H23F4N5O2/c23-16-5-13(3-4-17(16)33-22(24,25)26)15-8-30(9-15)20(32)31-10-21(11-31)6-14(7-21)19-27-18(28-29-19)12-1-2-12/h3-5,12,14-15H,1-2,6-11H2,(H,27,28,29)
InChIKeyHIMNVNBKBFHIMF-UHFFFAOYSA-N
XLogP4.12
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[3-fluoro-4-(trifluoromethoxy)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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone (CID 169105366) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)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-[3-fluoro-4-(trifluoromethoxy)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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(OC(F)(F)F)c(F)c2)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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone?
The InChIKey is HIMNVNBKBFHIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O2/c23-16-5-13(3-4-17(16)33-22(24,25)26)15-8-30(9-15)20(32)31-10-21(11-31)6-14(7-21)19-27-18(28-29-19)12-1-2-12/h3-5,12,14-15H,1-2,6-11H2,(H,27,28,29).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone has a molecular weight of 465.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169105366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).