2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole

C28H32F3N5O3 — CID 166083964

IUPAC2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
SMILESCC(=O)N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3C#N)C2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C16H15F3N2O3.C12H17N3/c1-10(22)21-8-15(9-21)5-13(6-15)23-14-3-2-12(4-11(14)7-20)24-16(17,18)19;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-4,13H,5-6,8-9H2,1H3;8-10H,1-7H2
InChIKeyLKHUZDKJUNDPKP-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.51
Rot. Bonds5

About 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole

2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole (PubChem CID 166083964) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
PubChem CID166083964
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
SMILESCC(=O)N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3C#N)C2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C16H15F3N2O3.C12H17N3/c1-10(22)21-8-15(9-21)5-13(6-15)23-14-3-2-12(4-11(14)7-20)24-16(17,18)19;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-4,13H,5-6,8-9H2,1H3;8-10H,1-7H2
InChIKeyLKHUZDKJUNDPKP-UHFFFAOYSA-N
XLogP5.51
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole with MolForge

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Related Compounds

3-Cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
CID 166083927
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 166083930
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084119
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084145
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084164
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084200
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084223
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,5-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084401
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565695
5-[1-[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile
CID 170565733
4-[[2-[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile
CID 170565761
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565848

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
The IUPAC name of 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole (CID 166083964) is 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole.
What is the SMILES notation for 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
The canonical SMILES for 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole is CC(=O)N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3C#N)C2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1.
What is the InChIKey of 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
The InChIKey is LKHUZDKJUNDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3.C12H17N3/c1-10(22)21-8-15(9-21)5-13(6-15)23-14-3-2-12(4-11(14)7-20)24-16(17,18)19;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-4,13H,5-6,8-9H2,1H3;8-10H,1-7H2.
What are the key properties of 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole has a molecular weight of 543.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole is sourced from PubChem (CID 166083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).