ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate

C39H33F6N3O7 — CID 89439494

IUPACethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C39H33F6N3O7/c1-5-54-36(53)37(30-9-7-6-8-27(30)35(52)48(37)4)21-55-32(49)19-22-10-17-31(29(18-22)34(51)47(2)3)46-33(50)26-16-15-25(39(43,44)45)20-28(26)23-11-13-24(14-12-23)38(40,41)42/h6-18,20H,5,19,21H2,1-4H3,(H,46,50)
InChIKeyWXQXALGSFXXZHL-UHFFFAOYSA-N
MW769.70 g/mol
LogP6.98
Rot. Bonds10

About ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate

ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 89439494) has the molecular formula C39H33F6N3O7 and a molecular weight of 769.70 g/mol. Its IUPAC name is ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
PubChem CID89439494
Molecular FormulaC39H33F6N3O7
Molecular Weight769.70 g/mol
Exact Mass769.22
IUPAC Nameethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C39H33F6N3O7/c1-5-54-36(53)37(30-9-7-6-8-27(30)35(52)48(37)4)21-55-32(49)19-22-10-17-31(29(18-22)34(51)47(2)3)46-33(50)26-16-15-25(39(43,44)45)20-28(26)23-11-13-24(14-12-23)38(40,41)42/h6-18,20H,5,19,21H2,1-4H3,(H,46,50)
InChIKeyWXQXALGSFXXZHL-UHFFFAOYSA-N
XLogP6.98
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.70
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (CID 89439494) is ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is CCOC(=O)C1(COC(=O)Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C.
What is the InChIKey of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is WXQXALGSFXXZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F6N3O7/c1-5-54-36(53)37(30-9-7-6-8-27(30)35(52)48(37)4)21-55-32(49)19-22-10-17-31(29(18-22)34(51)47(2)3)46-33(50)26-16-15-25(39(43,44)45)20-28(26)23-11-13-24(14-12-23)38(40,41)42/h6-18,20H,5,19,21H2,1-4H3,(H,46,50).
What are the key properties of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 769.70 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 89439494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).