3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C15H17F6N3O4 — CID 155838592

IUPAC3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2.C2HF3O2/c1-20-9-6-12(21-7-9)3-5-19(8-12)11-17-4-2-10(18-11)13(14,15)16;3-2(4,5)1(6)7/h2,4,9H,3,5-8H2,1H3;(H,6,7)
InChIKeyKJZNCCNEXWEBGC-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.51
Rot. Bonds2

About 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155838592) has the molecular formula C15H17F6N3O4 and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155838592
Molecular FormulaC15H17F6N3O4
Molecular Weight417.31 g/mol
Exact Mass417.11
IUPAC Name3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2.C2HF3O2/c1-20-9-6-12(21-7-9)3-5-19(8-12)11-17-4-2-10(18-11)13(14,15)16;3-2(4,5)1(6)7/h2,4,9H,3,5-8H2,1H3;(H,6,7)
InChIKeyKJZNCCNEXWEBGC-UHFFFAOYSA-N
XLogP2.51
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155838592) is 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is COC1COC2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KJZNCCNEXWEBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2.C2HF3O2/c1-20-9-6-12(21-7-9)3-5-19(8-12)11-17-4-2-10(18-11)13(14,15)16;3-2(4,5)1(6)7/h2,4,9H,3,5-8H2,1H3;(H,6,7).
What are the key properties of 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 417.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).