2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

C18H25F3N6O — CID 128744233

IUPAC2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCCn1c(-c2cnn(C)c2)nnc1N1CCC(C(F)(F)F)C2(CCOCC2)C1
InChIInChI=1S/C18H25F3N6O/c1-3-27-15(13-10-22-25(2)11-13)23-24-16(27)26-7-4-14(18(19,20)21)17(12-26)5-8-28-9-6-17/h10-11,14H,3-9,12H2,1-2H3
InChIKeySDVAKXHOBMPPOF-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (PubChem CID 128744233) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
PubChem CID128744233
Molecular FormulaC18H25F3N6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCCn1c(-c2cnn(C)c2)nnc1N1CCC(C(F)(F)F)C2(CCOCC2)C1
InChIInChI=1S/C18H25F3N6O/c1-3-27-15(13-10-22-25(2)11-13)23-24-16(27)26-7-4-14(18(19,20)21)17(12-26)5-8-28-9-6-17/h10-11,14H,3-9,12H2,1-2H3
InChIKeySDVAKXHOBMPPOF-UHFFFAOYSA-N
XLogP2.88
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The IUPAC name of 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (CID 128744233) is 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is CCn1c(-c2cnn(C)c2)nnc1N1CCC(C(F)(F)F)C2(CCOCC2)C1.
What is the InChIKey of 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The InChIKey is SDVAKXHOBMPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O/c1-3-27-15(13-10-22-25(2)11-13)23-24-16(27)26-7-4-14(18(19,20)21)17(12-26)5-8-28-9-6-17/h10-11,14H,3-9,12H2,1-2H3.
What are the key properties of 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane has a molecular weight of 398.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is sourced from PubChem (CID 128744233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).