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

C28H26F6N2O7 — CID 139975828

IUPAC9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C28H26F6N2O7/c1-35-24(39)43-25(28(35)41-22(37)23(38)42-28)9-12-36(13-10-25)11-4-14-40-21(17-5-2-7-19(15-17)26(29,30)31)18-6-3-8-20(16-18)27(32,33)34/h2-3,5-8,15-16,21H,4,9-14H2,1H3
InChIKeyHTYCLSZVLQZHJM-UHFFFAOYSA-N
MW616.51 g/mol
LogP4.89
Rot. Bonds7

About 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (PubChem CID 139975828) has the molecular formula C28H26F6N2O7 and a molecular weight of 616.51 g/mol. Its IUPAC name is 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
PubChem CID139975828
Molecular FormulaC28H26F6N2O7
Molecular Weight616.51 g/mol
Exact Mass616.16
IUPAC Name9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C28H26F6N2O7/c1-35-24(39)43-25(28(35)41-22(37)23(38)42-28)9-12-36(13-10-25)11-4-14-40-21(17-5-2-7-19(15-17)26(29,30)31)18-6-3-8-20(16-18)27(32,33)34/h2-3,5-8,15-16,21H,4,9-14H2,1H3
InChIKeyHTYCLSZVLQZHJM-UHFFFAOYSA-N
XLogP4.89
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione 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

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[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10189578
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-[2-[Bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11342218
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
Methyl 2-[2-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]ethoxy]acetate
CID 19874360
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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (CID 139975828) is 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-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-methyl-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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is CN1C(=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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The InChIKey is HTYCLSZVLQZHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O7/c1-35-24(39)43-25(28(35)41-22(37)23(38)42-28)9-12-36(13-10-25)11-4-14-40-21(17-5-2-7-19(15-17)26(29,30)31)18-6-3-8-20(16-18)27(32,33)34/h2-3,5-8,15-16,21H,4,9-14H2,1H3.
What are the key properties of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-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-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione has a molecular weight of 616.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is sourced from PubChem (CID 139975828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).