2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

C20H24F3N3O5 — CID 118744935

IUPAC2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-20-17(22)13-23-16-10-18(24-12-16)6-8-21(9-7-18)15-4-2-14(11-19)3-5-15;3-2(4,5)1(6)7/h2-5,16H,6-10,12-13H2,1H3,(H,20,22);(H,6,7)
InChIKeyMZLJOROMDHOPHP-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.08
Rot. Bonds4

About 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744935) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744935
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-20-17(22)13-23-16-10-18(24-12-16)6-8-21(9-7-18)15-4-2-14(11-19)3-5-15;3-2(4,5)1(6)7/h2-5,16H,6-10,12-13H2,1H3,(H,20,22);(H,6,7)
InChIKeyMZLJOROMDHOPHP-UHFFFAOYSA-N
XLogP2.08
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 118744935) is 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MZLJOROMDHOPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C2HF3O2/c1-20-17(22)13-23-16-10-18(24-12-16)6-8-21(9-7-18)15-4-2-14(11-19)3-5-15;3-2(4,5)1(6)7/h2-5,16H,6-10,12-13H2,1H3,(H,20,22);(H,6,7).
What are the key properties of 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).