9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

C30H30F6N2O8 — CID 139975835

IUPAC9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCOCCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C30H30F6N2O8/c1-42-16-14-38-26(41)46-27(30(38)44-24(39)25(40)45-30)9-12-37(13-10-27)11-4-15-43-23(19-5-2-7-21(17-19)28(31,32)33)20-6-3-8-22(18-20)29(34,35)36/h2-3,5-8,17-18,23H,4,9-16H2,1H3
InChIKeyLVXMPJQYVPUAEL-UHFFFAOYSA-N
MW660.56 g/mol
LogP4.91
Rot. Bonds10

About 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (PubChem CID 139975835) has the molecular formula C30H30F6N2O8 and a molecular weight of 660.56 g/mol. Its IUPAC name is 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.

Molecular Properties

Compound Name9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
PubChem CID139975835
Molecular FormulaC30H30F6N2O8
Molecular Weight660.56 g/mol
Exact Mass660.19
IUPAC Name9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCOCCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C30H30F6N2O8/c1-42-16-14-38-26(41)46-27(30(38)44-24(39)25(40)45-30)9-12-37(13-10-27)11-4-15-43-23(19-5-2-7-21(17-19)28(31,32)33)20-6-3-8-22(18-20)29(34,35)36/h2-3,5-8,17-18,23H,4,9-16H2,1H3
InChIKeyLVXMPJQYVPUAEL-UHFFFAOYSA-N
XLogP4.91
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione with MolForge

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Related Compounds

2-Benzhydryloxy-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 38376507
[2-Methyl-1-oxo-1-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]propan-2-yl] acetate
CID 132464736
8-[2-[Bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11157278
8-[2-[Bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11225833
8-[3-[Bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11433132
Benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 18925454
Bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
CID 57096247
Tert-butyl 2-((2-ethoxy-2-oxoethoxy)(6-fluoro-3'-methylbiphenyl-2-yl)methyl)morpholine-4-carboxylate
CID 57918317
(R)-tert-butyl 2-((S)-(2-ethoxy-2-oxoethoxy)(6-fluoro-3'-methylbiphenyl-2-yl)methyl)morpholine-4-carboxylate
CID 59598506
tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate
CID 68692767
Bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate
CID 88631358
Bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate
CID 88631631

Frequently Asked Questions

What is the IUPAC name of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The IUPAC name of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (CID 139975835) is 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.
What is the SMILES notation for 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The canonical SMILES for 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is COCCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2.
What is the InChIKey of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The InChIKey is LVXMPJQYVPUAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O8/c1-42-16-14-38-26(41)46-27(30(38)44-24(39)25(40)45-30)9-12-37(13-10-27)11-4-15-43-23(19-5-2-7-21(17-19)28(31,32)33)20-6-3-8-22(18-20)29(34,35)36/h2-3,5-8,17-18,23H,4,9-16H2,1H3.
What are the key properties of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione has a molecular weight of 660.56 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is sourced from PubChem (CID 139975835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).