8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C24H36F3N3O3 — CID 118745368

IUPAC8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O.C2HF3O2/c1-3-19-4-6-20(7-5-19)17-24-10-8-22(9-11-24)16-21(18-26-22)25-14-12-23(2)13-15-25;3-2(4,5)1(6)7/h4-7,21H,3,8-18H2,1-2H3;(H,6,7)
InChIKeyFOQZIESYAZXSMP-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.25
Rot. Bonds4

About 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118745368) has the molecular formula C24H36F3N3O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118745368
Molecular FormulaC24H36F3N3O3
Molecular Weight471.56 g/mol
Exact Mass471.27
IUPAC Name8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O.C2HF3O2/c1-3-19-4-6-20(7-5-19)17-24-10-8-22(9-11-24)16-21(18-26-22)25-14-12-23(2)13-15-25;3-2(4,5)1(6)7/h4-7,21H,3,8-18H2,1-2H3;(H,6,7)
InChIKeyFOQZIESYAZXSMP-UHFFFAOYSA-N
XLogP3.25
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(4-Ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118745369
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118747191
[4-[(4-Methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
4-[(4-Methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746581
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190
(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127023610
tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate
CID 57925530
tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate
CID 59322086
[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
CID 66885907
Tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate
CID 68930332
[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate
CID 154288949

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118745368) is 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is FOQZIESYAZXSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O.C2HF3O2/c1-3-19-4-6-20(7-5-19)17-24-10-8-22(9-11-24)16-21(18-26-22)25-14-12-23(2)13-15-25;3-2(4,5)1(6)7/h4-7,21H,3,8-18H2,1-2H3;(H,6,7).
What are the key properties of 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 471.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).