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

C29H28F6N2O7S — CID 139975818

IUPAC9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCSCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C29H28F6N2O7S/c1-45-17-37-25(40)44-26(29(37)42-23(38)24(39)43-29)9-12-36(13-10-26)11-4-14-41-22(18-5-2-7-20(15-18)27(30,31)32)19-6-3-8-21(16-19)28(33,34)35/h2-3,5-8,15-16,22H,4,9-14,17H2,1H3
InChIKeyOBZDOEJMGWZTIT-UHFFFAOYSA-N
MW662.61 g/mol
LogP5.58
Rot. Bonds9

About 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (PubChem CID 139975818) has the molecular formula C29H28F6N2O7S and a molecular weight of 662.61 g/mol. Its IUPAC name is 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
PubChem CID139975818
Molecular FormulaC29H28F6N2O7S
Molecular Weight662.61 g/mol
Exact Mass662.15
IUPAC Name9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCSCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C29H28F6N2O7S/c1-45-17-37-25(40)44-26(29(37)42-23(38)24(39)43-29)9-12-36(13-10-26)11-4-14-41-22(18-5-2-7-20(15-18)27(30,31)32)19-6-3-8-21(16-19)28(33,34)35/h2-3,5-8,15-16,22H,4,9-14,17H2,1H3
InChIKeyOBZDOEJMGWZTIT-UHFFFAOYSA-N
XLogP5.58
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.61
LogP ≤ 55.58
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'}

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Related Compounds

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(4-fluorophenyl)methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11225023
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
8-[3-[Bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11488388
Benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 18925454
Ethyl 10-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2,3-dioxo-1,4-dioxa-7,10-diazaspiro[4.5]decane-7-carboxylate
CID 139851821
14-Benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
CID 139851822
1'-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139917713
9-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
CID 139975821
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
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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (CID 139975818) is 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is CSCN1C(=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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The InChIKey is OBZDOEJMGWZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O7S/c1-45-17-37-25(40)44-26(29(37)42-23(38)24(39)43-29)9-12-36(13-10-26)11-4-14-41-22(18-5-2-7-20(15-18)27(30,31)32)19-6-3-8-21(16-19)28(33,34)35/h2-3,5-8,15-16,22H,4,9-14,17H2,1H3.
What are the key properties of 9-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione has a molecular weight of 662.61 g/mol, XLogP of 5.58, 9 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-(methylsulfanylmethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is sourced from PubChem (CID 139975818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).