2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid

C18H24F3N3O5 — CID 118745172

IUPAC2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-21-12-15(20)18-8-5-16(6-9-18)13-19(10-11-22-16)14-4-2-3-7-17-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-13H2,1H3;(H,6,7)
InChIKeyGWBJYHFQLZJZOW-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.56
Rot. Bonds3

About 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745172) has the molecular formula C18H24F3N3O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118745172
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-21-12-15(20)18-8-5-16(6-9-18)13-19(10-11-22-16)14-4-2-3-7-17-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-13H2,1H3;(H,6,7)
InChIKeyGWBJYHFQLZJZOW-UHFFFAOYSA-N
XLogP1.56
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-Methoxy-1-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 3233036
2-Methyl-9-(2-phenylethyl)-4-[3-(trifluoromethyl)pyridin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562402
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567531
2-Methyl-9-(2-phenylethyl)-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567606
4-(3-Fluoro-2-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567747
2-Methoxy-1-(2-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)ethanone
CID 3234154
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720
6,6-Dimethyl-4-[5-(2-phenylethynyl)-2-pyridinyl]morpholin-3-one
CID 53494832
[1-[4-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487566
2-[2-Oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid
CID 2815617
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283715
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 44461816

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118745172) is 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GWBJYHFQLZJZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c1-21-12-15(20)18-8-5-16(6-9-18)13-19(10-11-22-16)14-4-2-3-7-17-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-13H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).