2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide

C28H20F3N3O6 — CID 20588763

IUPAC2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
SMILESCC1C(=O)c2ccc(C(=O)Nc3ccc(NCOc4ccc5c(c4)C(=O)N(C)C5=O)c(C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C28H20F3N3O6/c1-13-23(35)17-6-3-14(9-19(17)24(13)36)25(37)33-15-4-8-22(21(10-15)28(29,30)31)32-12-40-16-5-7-18-20(11-16)27(39)34(2)26(18)38/h3-11,13,32H,12H2,1-2H3,(H,33,37)
InChIKeyYTQSXLQKTIYQOH-UHFFFAOYSA-N
MW551.48 g/mol
LogP4.65
Rot. Bonds6

About 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide

2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide (PubChem CID 20588763) has the molecular formula C28H20F3N3O6 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
PubChem CID20588763
Molecular FormulaC28H20F3N3O6
Molecular Weight551.48 g/mol
Exact Mass551.13
IUPAC Name2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
SMILESCC1C(=O)c2ccc(C(=O)Nc3ccc(NCOc4ccc5c(c4)C(=O)N(C)C5=O)c(C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C28H20F3N3O6/c1-13-23(35)17-6-3-14(9-19(17)24(13)36)25(37)33-15-4-8-22(21(10-15)28(29,30)31)32-12-40-16-5-7-18-20(11-16)27(39)34(2)26(18)38/h3-11,13,32H,12H2,1-2H3,(H,33,37)
InChIKeyYTQSXLQKTIYQOH-UHFFFAOYSA-N
XLogP4.65
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 54.65
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(2-Hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione
CID 156771392
N-[2-[[6-methoxy-2-(2-methyl-3-phenylphenyl)-1,3-dioxoisoindol-5-yl]methylamino]ethyl]acetamide
CID 172462104
1-(4-methoxybenzoyl)-N~6~-(3-methoxybenzyl)-6-indolinecarboxamide
CID 53160332
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
2-methyl-N-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-5-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
CID 20588762
N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide
CID 20588780
N-[3-chloro-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide
CID 20588781
5-[2-[2,3-Dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
CID 164725168
5-[2-[2,5-Dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
CID 164725188
N-[4-acetamido-2-(trifluoromethyl)phenyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 24590993
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27883526
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 29754587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide?
The IUPAC name of 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide (CID 20588763) is 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide is CC1C(=O)c2ccc(C(=O)Nc3ccc(NCOc4ccc5c(c4)C(=O)N(C)C5=O)c(C(F)(F)F)c3)cc2C1=O.
What is the InChIKey of 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide?
The InChIKey is YTQSXLQKTIYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O6/c1-13-23(35)17-6-3-14(9-19(17)24(13)36)25(37)33-15-4-8-22(21(10-15)28(29,30)31)32-12-40-16-5-7-18-20(11-16)27(39)34(2)26(18)38/h3-11,13,32H,12H2,1-2H3,(H,33,37).
What are the key properties of 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide?
2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide is sourced from PubChem (CID 20588763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).