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

C33H21F16N3O6 — CID 20588761

IUPAC2-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
SMILESCC1C(=O)c2ccc(C(=O)NC3C(F)(F)C(F)(F)C(C4C(F)(F)C(F)(F)C(NCOc5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)C4(F)F)C(F)(F)C3(F)F)cc2C1=O
InChIInChI=1S/C33H21F16N3O6/c1-10-17(53)13-5-3-11(7-15(13)18(10)54)21(55)51-25-32(46,47)28(38,39)20(29(40,41)33(25,48)49)19-26(34,35)30(42,43)24(31(44,45)27(19,36)37)50-9-58-12-4-6-14-16(8-12)23(57)52(2)22(14)56/h3-8,10,19-20,24-25,50H,9H2,1-2H3,(H,51,55)
InChIKeySYJHQODMLIVTFE-UHFFFAOYSA-N
MW859.51 g/mol
LogP6.36
Rot. Bonds7

About 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

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 (PubChem CID 20588761) has the molecular formula C33H21F16N3O6 and a molecular weight of 859.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID20588761
Molecular FormulaC33H21F16N3O6
Molecular Weight859.51 g/mol
Exact Mass859.12
IUPAC Name2-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
SMILESCC1C(=O)c2ccc(C(=O)NC3C(F)(F)C(F)(F)C(C4C(F)(F)C(F)(F)C(NCOc5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)C4(F)F)C(F)(F)C3(F)F)cc2C1=O
InChIInChI=1S/C33H21F16N3O6/c1-10-17(53)13-5-3-11(7-15(13)18(10)54)21(55)51-25-32(46,47)28(38,39)20(29(40,41)33(25,48)49)19-26(34,35)30(42,43)24(31(44,45)27(19,36)37)50-9-58-12-4-6-14-16(8-12)23(57)52(2)22(14)56/h3-8,10,19-20,24-25,50H,9H2,1-2H3,(H,51,55)
InChIKeySYJHQODMLIVTFE-UHFFFAOYSA-N
XLogP6.36
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.51
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

2-methyl-N-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-5-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
CID 20588762
2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
CID 20588763
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
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 58307172
4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide
CID 58307197
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 58307202
3-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide
CID 58307268
5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67253093
N-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 89704270
ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione
CID 144735318
2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
CID 158023079
2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
CID 159270965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)c2ccc(C(=O)NC3C(F)(F)C(F)(F)C(C4C(F)(F)C(F)(F)C(NCOc5ccc6c(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 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?
The InChIKey is SYJHQODMLIVTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F16N3O6/c1-10-17(53)13-5-3-11(7-15(13)18(10)54)21(55)51-25-32(46,47)28(38,39)20(29(40,41)33(25,48)49)19-26(34,35)30(42,43)24(31(44,45)27(19,36)37)50-9-58-12-4-6-14-16(8-12)23(57)52(2)22(14)56/h3-8,10,19-20,24-25,50H,9H2,1-2H3,(H,51,55).
What are the key properties of 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?
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 has a molecular weight of 859.51 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20588761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).