3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone

C24H28F4N4O2 — CID 166084201

IUPAC3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(OC(F)(F)F)cc2F)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C12H11F4NO2.C12H17N3/c1-7(18)17-5-8(6-17)10-3-2-9(4-11(10)13)19-12(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-4,8H,5-6H2,1H3;8-10H,1-7H2
InChIKeyCMNUNHSXJBQIEK-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.33
Rot. Bonds4

About 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone

3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone (PubChem CID 166084201) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
PubChem CID166084201
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(OC(F)(F)F)cc2F)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C12H11F4NO2.C12H17N3/c1-7(18)17-5-8(6-17)10-3-2-9(4-11(10)13)19-12(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-4,8H,5-6H2,1H3;8-10H,1-7H2
InChIKeyCMNUNHSXJBQIEK-UHFFFAOYSA-N
XLogP5.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 53192502
CID 53192502
CID 53192530
CID 53192530
CID 124040539
CID 124040539
CID 69086623
CID 69086623
CID 166083927
CID 166083927
CID 166084034
CID 166084034
CID 166084065
CID 166084065
CID 166084111
CID 166084111
CID 166084119
CID 166084119
CID 166084164
CID 166084164
CID 166084200
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CID 166084223
CID 166084223

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
The IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone (CID 166084201) is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
The canonical SMILES for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2ccc(OC(F)(F)F)cc2F)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1.
What is the InChIKey of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
The InChIKey is CMNUNHSXJBQIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2.C12H17N3/c1-7(18)17-5-8(6-17)10-3-2-9(4-11(10)13)19-12(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-4,8H,5-6H2,1H3;8-10H,1-7H2.
What are the key properties of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone has a molecular weight of 480.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166084201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).