3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H25F3N2O4 — CID 118745081

IUPAC3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(Cc4ccccn4)CC3)C2)cc1
InChIInChI=1S/C20H24N2O2.C2HF3O2/c1-2-7-18(8-3-1)24-19-14-20(23-16-19)9-12-22(13-10-20)15-17-6-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,19H,9-10,12-16H2;(H,6,7)
InChIKeyIZUNFMQLPXSEBK-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.92
Rot. Bonds4

About 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118745081) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118745081
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(Cc4ccccn4)CC3)C2)cc1
InChIInChI=1S/C20H24N2O2.C2HF3O2/c1-2-7-18(8-3-1)24-19-14-20(23-16-19)9-12-22(13-10-20)15-17-6-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,19H,9-10,12-16H2;(H,6,7)
InChIKeyIZUNFMQLPXSEBK-UHFFFAOYSA-N
XLogP3.92
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;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

Related Compounds

Hsr609
CID 3081352
(4-Ethoxy-benzyl)-methyl-(2-pyridin-2-yl-ethyl)-amine
CID 2843156
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
CID 110145959
3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
CID 3081353
2-[2,6-Dimethyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 176118291
3-[4-(9-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
CID 10361666
2-[2-[4-[[6-(5-Methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
CID 45268151
(2-{[Isobutyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid
CID 46985801
2-({4-[3-(Trifluoromethyl)phenoxy]-1-piperidinyl}methyl)pyridine
CID 56886415
(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97420051
(3R,4R)-4-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-phenoxypiperidin-4-ol
CID 110145232
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol
CID 110145962

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118745081) is 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(Cc4ccccn4)CC3)C2)cc1.
What is the InChIKey of 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is IZUNFMQLPXSEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C2HF3O2/c1-2-7-18(8-3-1)24-19-14-20(23-16-19)9-12-22(13-10-20)15-17-6-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,19H,9-10,12-16H2;(H,6,7).
What are the key properties of 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).