1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C19H23F3N4O4 — CID 154751863

IUPAC1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC1CCC2(CC1)OCCO2
InChIInChI=1S/C19H23F3N4O4/c1-11-14(12(2)26-17(23-11)24-16(25-26)19(20,21)22)3-4-15(27)30-13-5-7-18(8-6-13)28-9-10-29-18/h13H,3-10H2,1-2H3
InChIKeyCDCHEFPGRNYDIV-UHFFFAOYSA-N
MW428.41 g/mol
LogP2.92
Rot. Bonds4

About 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 154751863) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID154751863
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Name1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC1CCC2(CC1)OCCO2
InChIInChI=1S/C19H23F3N4O4/c1-11-14(12(2)26-17(23-11)24-16(25-26)19(20,21)22)3-4-15(27)30-13-5-7-18(8-6-13)28-9-10-29-18/h13H,3-10H2,1-2H3
InChIKeyCDCHEFPGRNYDIV-UHFFFAOYSA-N
XLogP2.92
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 154751863) is 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is CDCHEFPGRNYDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c1-11-14(12(2)26-17(23-11)24-16(25-26)19(20,21)22)3-4-15(27)30-13-5-7-18(8-6-13)28-9-10-29-18/h13H,3-10H2,1-2H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 428.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-yl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 154751863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).