1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 118745147

IUPAC1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-2-20-12-13-22-15-18(20)8-10-19(11-9-18)17(21)14-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7H,2,8-15H2,1H3;(H,6,7)
InChIKeyGDBBZFATKDGQCF-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.58
Rot. Bonds3

About 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid

1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745147) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID118745147
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-2-20-12-13-22-15-18(20)8-10-19(11-9-18)17(21)14-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7H,2,8-15H2,1H3;(H,6,7)
InChIKeyGDBBZFATKDGQCF-UHFFFAOYSA-N
XLogP2.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;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 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 118745147) is 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid is CCN1CCOCC12CCN(C(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GDBBZFATKDGQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-2-20-12-13-22-15-18(20)8-10-19(11-9-18)17(21)14-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7H,2,8-15H2,1H3;(H,6,7).
What are the key properties of 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).