8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H26F3N3O5 — CID 118742488

IUPAC8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-14-18(15(2)25-21-14)12-22-8-5-19(6-9-22)10-17(13-23-19)24-16-4-3-7-20-11-16;3-2(4,5)1(6)7/h3-4,7,11,17H,5-6,8-10,12-13H2,1-2H3;(H,6,7)
InChIKeyVEXRDEHDTUWANX-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.52
Rot. Bonds4

About 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742488) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742488
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-14-18(15(2)25-21-14)12-22-8-5-19(6-9-22)10-17(13-23-19)24-16-4-3-7-20-11-16;3-2(4,5)1(6)7/h3-4,7,11,17H,5-6,8-10,12-13H2,1-2H3;(H,6,7)
InChIKeyVEXRDEHDTUWANX-UHFFFAOYSA-N
XLogP3.52
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742488) is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VEXRDEHDTUWANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c1-14-18(15(2)25-21-14)12-22-8-5-19(6-9-22)10-17(13-23-19)24-16-4-3-7-20-11-16;3-2(4,5)1(6)7/h3-4,7,11,17H,5-6,8-10,12-13H2,1-2H3;(H,6,7).
What are the key properties of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).