8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O7 — CID 155824483

IUPAC8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CCC3(CC2)OCCC3CCOc2ccccn2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.2C2HF3O2/c1-16-14-18(22-26-16)15-23-10-7-20(8-11-23)17(6-13-25-20)5-12-24-19-4-2-3-9-21-19;2*3-2(4,5)1(6)7/h2-4,9,14,17H,5-8,10-13,15H2,1H3;2*(H,6,7)
InChIKeyAAAHDGMVMYJNLU-UHFFFAOYSA-N
MW585.50 g/mol
LogP4.48
Rot. Bonds6

About 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824483) has the molecular formula C24H29F6N3O7 and a molecular weight of 585.50 g/mol. Its IUPAC name is 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824483
Molecular FormulaC24H29F6N3O7
Molecular Weight585.50 g/mol
Exact Mass585.19
IUPAC Name8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CCC3(CC2)OCCC3CCOc2ccccn2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.2C2HF3O2/c1-16-14-18(22-26-16)15-23-10-7-20(8-11-23)17(6-13-25-20)5-12-24-19-4-2-3-9-21-19;2*3-2(4,5)1(6)7/h2-4,9,14,17H,5-8,10-13,15H2,1H3;2*(H,6,7)
InChIKeyAAAHDGMVMYJNLU-UHFFFAOYSA-N
XLogP4.48
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(3,5-Dimethylisoxazol-4-yl)-1-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)ethanone
CID 71798772
8-[(5-Methyl-1,2-oxazol-3-yl)methyl]-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 118739585
8-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742488
3,5-Dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 118745625
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022156
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022316
(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 127023205
[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 11260073
1-[2-[[5-Tert-butyl-3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-methylpiperazine;3,5-ditert-butyl-1,2-oxazole
CID 161685300
(4R)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 129550214
3,5-Dimethyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 75441242
3,5-dimethyl-4-[[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 97159383

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155824483) is 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CCC3(CC2)OCCC3CCOc2ccccn2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AAAHDGMVMYJNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.2C2HF3O2/c1-16-14-18(22-26-16)15-23-10-7-20(8-11-23)17(6-13-25-20)5-12-24-19-4-2-3-9-21-19;2*3-2(4,5)1(6)7/h2-4,9,14,17H,5-8,10-13,15H2,1H3;2*(H,6,7).
What are the key properties of 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).