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

C39H36F3N3O7 — CID 54669999

IUPACethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-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)cc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C39H36F3N3O7/c1-6-51-37(50)38(31-10-8-7-9-28(31)36(49)45(38)5)22-52-33(46)21-24-12-18-32(30(20-24)35(48)44(3)4)43-34(47)27-17-11-23(2)19-29(27)25-13-15-26(16-14-25)39(40,41)42/h7-20H,6,21-22H2,1-5H3,(H,43,47)
InChIKeyXMKXIDJRKZTZRW-UHFFFAOYSA-N
MW715.73 g/mol
LogP6.26
Rot. Bonds10

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

ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 54669999) has the molecular formula C39H36F3N3O7 and a molecular weight of 715.73 g/mol. Its IUPAC name is ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-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-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
PubChem CID54669999
Molecular FormulaC39H36F3N3O7
Molecular Weight715.73 g/mol
Exact Mass715.25
IUPAC Nameethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-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)cc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C39H36F3N3O7/c1-6-51-37(50)38(31-10-8-7-9-28(31)36(49)45(38)5)22-52-33(46)21-24-12-18-32(30(20-24)35(48)44(3)4)43-34(47)27-17-11-23(2)19-29(27)25-13-15-26(16-14-25)39(40,41)42/h7-20H,6,21-22H2,1-5H3,(H,43,47)
InChIKeyXMKXIDJRKZTZRW-UHFFFAOYSA-N
XLogP6.26
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-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-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (CID 54669999) is ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-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-methyl-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-methyl-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)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-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is XMKXIDJRKZTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N3O7/c1-6-51-37(50)38(31-10-8-7-9-28(31)36(49)45(38)5)22-52-33(46)21-24-12-18-32(30(20-24)35(48)44(3)4)43-34(47)27-17-11-23(2)19-29(27)25-13-15-26(16-14-25)39(40,41)42/h7-20H,6,21-22H2,1-5H3,(H,43,47).
What are the key properties of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 715.73 g/mol, XLogP of 6.26, 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-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 54669999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).