1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C21H20F3N5O3 — CID 22587946

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)nc3n2)cc1
InChIInChI=1S/C21H20F3N5O3/c1-13-2-4-14(5-3-13)15-12-16(21(22,23)24)29-19(25-15)26-17(27-29)18(30)28-8-6-20(7-9-28)31-10-11-32-20/h2-5,12H,6-11H2,1H3
InChIKeyXRHNWTALEVRPGT-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.10
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 22587946) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID22587946
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)nc3n2)cc1
InChIInChI=1S/C21H20F3N5O3/c1-13-2-4-14(5-3-13)15-12-16(21(22,23)24)29-19(25-15)26-17(27-29)18(30)28-8-6-20(7-9-28)31-10-11-32-20/h2-5,12H,6-11H2,1H3
InChIKeyXRHNWTALEVRPGT-UHFFFAOYSA-N
XLogP3.10
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 22587946) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)nc3n2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is XRHNWTALEVRPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-13-2-4-14(5-3-13)15-12-16(21(22,23)24)29-19(25-15)26-17(27-29)18(30)28-8-6-20(7-9-28)31-10-11-32-20/h2-5,12H,6-11H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 447.42 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 22587946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).