2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C22H30F3N3O5 — CID 127022720

IUPAC2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](c2ccccc2)[C@@]2(CCN(CC(=O)N(C)C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3.C2HF3O2/c1-21(2)18(24)14-23-10-9-20(19(23)25)15-22(11-12-26-3)13-17(20)16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8,17H,9-15H2,1-3H3;(H,6,7)/t17-,20+;/m0./s1
InChIKeyRFIGYFGBLNQUDI-YFUYRHFLSA-N
MW473.49 g/mol
LogP1.67
Rot. Bonds6

About 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022720) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127022720
Molecular FormulaC22H30F3N3O5
Molecular Weight473.49 g/mol
Exact Mass473.21
IUPAC Name2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](c2ccccc2)[C@@]2(CCN(CC(=O)N(C)C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3.C2HF3O2/c1-21(2)18(24)14-23-10-9-20(19(23)25)15-22(11-12-26-3)13-17(20)16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8,17H,9-15H2,1-3H3;(H,6,7)/t17-,20+;/m0./s1
InChIKeyRFIGYFGBLNQUDI-YFUYRHFLSA-N
XLogP1.67
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127022720) is 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COCCN1C[C@@H](c2ccccc2)[C@@]2(CCN(CC(=O)N(C)C)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RFIGYFGBLNQUDI-YFUYRHFLSA-N. The full InChI is InChI=1S/C20H29N3O3.C2HF3O2/c1-21(2)18(24)14-23-10-9-20(19(23)25)15-22(11-12-26-3)13-17(20)16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8,17H,9-15H2,1-3H3;(H,6,7)/t17-,20+;/m0./s1.
What are the key properties of 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.49 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).