ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate

C34H22F16N4O8 — CID 20588779

IUPACethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2ccc(OCNC3C(F)(F)C(F)(F)C(C4C(F)(F)C(F)(F)C(NC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)C4(F)F)C(F)(F)C3(F)F)cc2C1=O
InChIInChI=1S/C34H22F16N4O8/c1-3-61-26(60)54-22(58)14-7-5-12(9-16(14)23(54)59)62-10-51-24-31(43,44)27(35,36)17(28(37,38)32(24,45)46)18-29(39,40)33(47,48)25(34(49,50)30(18,41)42)52-19(55)11-4-6-13-15(8-11)21(57)53(2)20(13)56/h4-9,17-18,24-25,51H,3,10H2,1-2H3,(H,52,55)
InChIKeyHFAYJVAFIAYKRZ-UHFFFAOYSA-N
MW918.54 g/mol
LogP6.10
Rot. Bonds8

About ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate

ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate (PubChem CID 20588779) has the molecular formula C34H22F16N4O8 and a molecular weight of 918.54 g/mol. Its IUPAC name is ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
PubChem CID20588779
Molecular FormulaC34H22F16N4O8
Molecular Weight918.54 g/mol
Exact Mass918.12
IUPAC Nameethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2ccc(OCNC3C(F)(F)C(F)(F)C(C4C(F)(F)C(F)(F)C(NC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)C4(F)F)C(F)(F)C3(F)F)cc2C1=O
InChIInChI=1S/C34H22F16N4O8/c1-3-61-26(60)54-22(58)14-7-5-12(9-16(14)23(54)59)62-10-51-24-31(43,44)27(35,36)17(28(37,38)32(24,45)46)18-29(39,40)33(47,48)25(34(49,50)30(18,41)42)52-19(55)11-4-6-13-15(8-11)21(57)53(2)20(13)56/h4-9,17-18,24-25,51H,3,10H2,1-2H3,(H,52,55)
InChIKeyHFAYJVAFIAYKRZ-UHFFFAOYSA-N
XLogP6.10
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate with MolForge

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Related Compounds

[1,2,2,2-Tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588744
2-methyl-N-[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]cyclohexyl]cyclohexyl]-1,3-dioxoindene-5-carboxamide
CID 20588761
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 138556517
ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione
CID 144735318
methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate
CID 159877178
5-(3-Acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione
CID 161057119
Ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate;3,3,4,4,5,5-hexafluoro-1-methylpiperidine-2,6-dione;1-methyl-3-(trifluoromethyl)pyrrole-2,5-dione;3,3,4,4-tetrafluoro-1-methylpyrrolidine-2,5-dione
CID 161489954
6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378947
3-[6-[4-fluoro-5-(trifluoromethoxy)-1,3-dihydroisoindole-2-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172339809
2-cyclohexyl-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27883546
2-cyclohexyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 35683498

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate?
The IUPAC name of ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate (CID 20588779) is ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate?
The canonical SMILES for ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate is CCOC(=O)N1C(=O)c2ccc(OCNC3C(F)(F)C(F)(F)C(C4C(F)(F)C(F)(F)C(NC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)C4(F)F)C(F)(F)C3(F)F)cc2C1=O.
What is the InChIKey of ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate?
The InChIKey is HFAYJVAFIAYKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F16N4O8/c1-3-61-26(60)54-22(58)14-7-5-12(9-16(14)23(54)59)62-10-51-24-31(43,44)27(35,36)17(28(37,38)32(24,45)46)18-29(39,40)33(47,48)25(34(49,50)30(18,41)42)52-19(55)11-4-6-13-15(8-11)21(57)53(2)20(13)56/h4-9,17-18,24-25,51H,3,10H2,1-2H3,(H,52,55).
What are the key properties of ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate?
ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate has a molecular weight of 918.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate is sourced from PubChem (CID 20588779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).