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

C25H31F3N4O — CID 166084071

IUPAC3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(CC(F)(F)F)cc2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C13H14F3NO.C12H17N3/c1-9(18)17-7-12(8-17)11-4-2-10(3-5-11)6-13(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-5,12H,6-8H2,1H3;8-10H,1-7H2
InChIKeyPARVLZRHSOGGKB-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.40
Rot. Bonds4

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

3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone (PubChem CID 166084071) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
PubChem CID166084071
Molecular FormulaC25H31F3N4O
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(CC(F)(F)F)cc2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C13H14F3NO.C12H17N3/c1-9(18)17-7-12(8-17)11-4-2-10(3-5-11)6-13(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-5,12H,6-8H2,1H3;8-10H,1-7H2
InChIKeyPARVLZRHSOGGKB-UHFFFAOYSA-N
XLogP5.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone?
The IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone (CID 166084071) is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)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-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone?
The canonical SMILES for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2ccc(CC(F)(F)F)cc2)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-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone?
The InChIKey is PARVLZRHSOGGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO.C12H17N3/c1-9(18)17-7-12(8-17)11-4-2-10(3-5-11)6-13(14,15)16;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-5,12H,6-8H2,1H3;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-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone?
3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone has a molecular weight of 460.54 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166084071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).