(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O5 — CID 127021456

IUPAC(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O3.C2HF3O2/c1-16-5-4-6-17(11-16)20(24)23-10-8-21(15-23)12-19(14-26-21)25-13-18-7-2-3-9-22-18;3-2(4,5)1(6)7/h2-7,9,11,19H,8,10,12-15H2,1H3;(H,6,7)/t19-,21-;/m0./s1
InChIKeyWJXTWAXXRGBSER-RQBPZYBGSA-N
MW466.46 g/mol
LogP3.61
Rot. Bonds4

About (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021456) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID127021456
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O3.C2HF3O2/c1-16-5-4-6-17(11-16)20(24)23-10-8-21(15-23)12-19(14-26-21)25-13-18-7-2-3-9-22-18;3-2(4,5)1(6)7/h2-7,9,11,19H,8,10,12-15H2,1H3;(H,6,7)/t19-,21-;/m0./s1
InChIKeyWJXTWAXXRGBSER-RQBPZYBGSA-N
XLogP3.61
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 127021456) is (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WJXTWAXXRGBSER-RQBPZYBGSA-N. The full InChI is InChI=1S/C21H24N2O3.C2HF3O2/c1-16-5-4-6-17(11-16)20(24)23-10-8-21(15-23)12-19(14-26-21)25-13-18-7-2-3-9-22-18;3-2(4,5)1(6)7/h2-7,9,11,19H,8,10,12-15H2,1H3;(H,6,7)/t19-,21-;/m0./s1.
What are the key properties of (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).