4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane

C14H16F3N5O2 — CID 133378238

IUPAC4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESFC(F)(F)c1cc(N2CCOC3(CCOCC3)C2)n2ncnc2n1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)10-7-11(22-12(20-10)18-9-19-22)21-3-6-24-13(8-21)1-4-23-5-2-13/h7,9H,1-6,8H2
InChIKeyCQGMYFVYRZSIQN-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.53
Rot. Bonds1

About 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane

4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 133378238) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID133378238
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESFC(F)(F)c1cc(N2CCOC3(CCOCC3)C2)n2ncnc2n1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)10-7-11(22-12(20-10)18-9-19-22)21-3-6-24-13(8-21)1-4-23-5-2-13/h7,9H,1-6,8H2
InChIKeyCQGMYFVYRZSIQN-UHFFFAOYSA-N
XLogP1.53
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-Methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 4906205
N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 56790905
(3S)-3-methyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 32810016
2,2,6-Trimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 56820118
4-[5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 47276951
1-[5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
CID 47277219
2-Methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 47279011
7-(3-Ethoxypiperidin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47983001
N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 47990401
2,2,6-Trimethyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 48631579
N,N-dimethyl-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholin-2-yl]methanamine
CID 53593873
5-Methyl-7-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56025555

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane (CID 133378238) is 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane is FC(F)(F)c1cc(N2CCOC3(CCOCC3)C2)n2ncnc2n1.
What is the InChIKey of 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is CQGMYFVYRZSIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c15-14(16,17)10-7-11(22-12(20-10)18-9-19-22)21-3-6-24-13(8-21)1-4-23-5-2-13/h7,9H,1-6,8H2.
What are the key properties of 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 343.31 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 133378238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).