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

C24H27F5N4O2 — CID 166084034

IUPAC3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(F)c(OC(F)(F)F)c(F)c2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C12H10F5NO2.C12H17N3/c1-6(19)18-4-8(5-18)7-2-9(13)11(10(14)3-7)20-12(15,16)17;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-3,8H,4-5H2,1H3;8-10H,1-7H2
InChIKeyMKOAHWDUJVDNRR-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.47
Rot. Bonds4

About 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

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 (PubChem CID 166084034) has the molecular formula C24H27F5N4O2 and a molecular weight of 498.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
PubChem CID166084034
Molecular FormulaC24H27F5N4O2
Molecular Weight498.50 g/mol
Exact Mass498.21
IUPAC Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(F)c(OC(F)(F)F)c(F)c2)C1.c1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C12H10F5NO2.C12H17N3/c1-6(19)18-4-8(5-18)7-2-9(13)11(10(14)3-7)20-12(15,16)17;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-3,8H,4-5H2,1H3;8-10H,1-7H2
InChIKeyMKOAHWDUJVDNRR-UHFFFAOYSA-N
XLogP5.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[3,5-difluoro-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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone (CID 166084034) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC(c2cc(F)c(OC(F)(F)F)c(F)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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
The InChIKey is MKOAHWDUJVDNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO2.C12H17N3/c1-6(19)18-4-8(5-18)7-2-9(13)11(10(14)3-7)20-12(15,16)17;1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h2-3,8H,4-5H2,1H3;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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone?
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 has a molecular weight of 498.50 g/mol, XLogP of 5.47, 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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166084034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).