4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene

C15H18F3N3O — CID 137344903

IUPAC4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCC1=CC2(CCN(c3nccc(C(F)(F)F)n3)CC2)OCC1
InChIInChI=1S/C15H18F3N3O/c1-11-3-9-22-14(10-11)4-7-21(8-5-14)13-19-6-2-12(20-13)15(16,17)18/h2,6,10H,3-5,7-9H2,1H3
InChIKeyIRJHMVINJAHJDG-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.20
Rot. Bonds1

About 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene

4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 137344903) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID137344903
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCC1=CC2(CCN(c3nccc(C(F)(F)F)n3)CC2)OCC1
InChIInChI=1S/C15H18F3N3O/c1-11-3-9-22-14(10-11)4-7-21(8-5-14)13-19-6-2-12(20-13)15(16,17)18/h2,6,10H,3-5,7-9H2,1H3
InChIKeyIRJHMVINJAHJDG-UHFFFAOYSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-9-quinoxalin-2-yl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 137343373
3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 131661576
4-methyl-9-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 164690274
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
3-methyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,2,4-oxadiazole
CID 56816452
3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 56826568
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
2-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 91660731
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 31535193
1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 72881421
2-(4-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133271291

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 137344903) is 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene is CC1=CC2(CCN(c3nccc(C(F)(F)F)n3)CC2)OCC1.
What is the InChIKey of 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is IRJHMVINJAHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-11-3-9-22-14(10-11)4-7-21(8-5-14)13-19-6-2-12(20-13)15(16,17)18/h2,6,10H,3-5,7-9H2,1H3.
What are the key properties of 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene?
4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 313.32 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 137344903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).