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

C25H31F3N4O2 — CID 166083927

IUPAC3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(OC(F)(F)F)c(C)c2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C13H14F3NO2.C12H17N3/c1-8-5-10(11-6-17(7-11)9(2)18)3-4-12(8)19-13(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h3-5,11H,6-7H2,1-2H3;8-10H,1-7H2
InChIKeyCQESOTSPQKLAGM-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.50
Rot. Bonds4

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

3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone (PubChem CID 166083927) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-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-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
PubChem CID166083927
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(OC(F)(F)F)c(C)c2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C13H14F3NO2.C12H17N3/c1-8-5-10(11-6-17(7-11)9(2)18)3-4-12(8)19-13(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h3-5,11H,6-7H2,1-2H3;8-10H,1-7H2
InChIKeyCQESOTSPQKLAGM-UHFFFAOYSA-N
XLogP5.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(Cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]azetidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 124040539
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
3-Cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
CID 166084034
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-fluoro-4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 166084065
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
CID 166084111
[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
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
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone
CID 166084271
[3-[2-Chloro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084346
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104217
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169105009
[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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-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-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone (CID 166083927) is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-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-[3-methyl-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-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2ccc(OC(F)(F)F)c(C)c2)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-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
The InChIKey is CQESOTSPQKLAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2.C12H17N3/c1-8-5-10(11-6-17(7-11)9(2)18)3-4-12(8)19-13(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h3-5,11H,6-7H2,1-2H3;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-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone has a molecular weight of 476.54 g/mol, XLogP of 5.50, 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-[3-methyl-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166083927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).