3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H26F3N3O5 — CID 155840562

IUPAC3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CC(OCC4CC4)CO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3.C2HF3O2/c1-21-16-7-15(18-12-19-16)20-6-2-5-17(11-20)8-14(10-23-17)22-9-13-3-4-13;3-2(4,5)1(6)7/h7,12-14H,2-6,8-11H2,1H3;(H,6,7)
InChIKeyDAWHRWHFUURGEP-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.67
Rot. Bonds5

About 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155840562) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155840562
Molecular FormulaC19H26F3N3O5
Molecular Weight433.43 g/mol
Exact Mass433.18
IUPAC Name3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CC(OCC4CC4)CO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3.C2HF3O2/c1-21-16-7-15(18-12-19-16)20-6-2-5-17(11-20)8-14(10-23-17)22-9-13-3-4-13;3-2(4,5)1(6)7/h7,12-14H,2-6,8-11H2,1H3;(H,6,7)
InChIKeyDAWHRWHFUURGEP-UHFFFAOYSA-N
XLogP2.67
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155840562) is 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COc1cc(N2CCCC3(CC(OCC4CC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is DAWHRWHFUURGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.C2HF3O2/c1-21-16-7-15(18-12-19-16)20-6-2-5-17(11-20)8-14(10-23-17)22-9-13-3-4-13;3-2(4,5)1(6)7/h7,12-14H,2-6,8-11H2,1H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).