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

C39H36F3N3O7 — CID 89439523

IUPACmethyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate
SMILESCCN1C(=O)c2ccccc2C1(COC(=O)Cc1cccc(NC(=O)c2cccc(C)c2-c2ccc(C(F)(F)F)cc2)c1C(=O)N(C)C)C(=O)OC
InChIInChI=1S/C39H36F3N3O7/c1-6-45-35(48)27-13-7-8-15-29(27)38(45,37(50)51-5)22-52-31(46)21-25-12-10-16-30(33(25)36(49)44(3)4)43-34(47)28-14-9-11-23(2)32(28)24-17-19-26(20-18-24)39(40,41)42/h7-20H,6,21-22H2,1-5H3,(H,43,47)
InChIKeyILTPIJVTHWJTGV-UHFFFAOYSA-N
MW715.73 g/mol
LogP6.26
Rot. Bonds10

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

methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate (PubChem CID 89439523) has the molecular formula C39H36F3N3O7 and a molecular weight of 715.73 g/mol. Its IUPAC name is methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate
PubChem CID89439523
Molecular FormulaC39H36F3N3O7
Molecular Weight715.73 g/mol
Exact Mass715.25
IUPAC Namemethyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate
SMILESCCN1C(=O)c2ccccc2C1(COC(=O)Cc1cccc(NC(=O)c2cccc(C)c2-c2ccc(C(F)(F)F)cc2)c1C(=O)N(C)C)C(=O)OC
InChIInChI=1S/C39H36F3N3O7/c1-6-45-35(48)27-13-7-8-15-29(27)38(45,37(50)51-5)22-52-31(46)21-25-12-10-16-30(33(25)36(49)44(3)4)43-34(47)28-14-9-11-23(2)32(28)24-17-19-26(20-18-24)39(40,41)42/h7-20H,6,21-22H2,1-5H3,(H,43,47)
InChIKeyILTPIJVTHWJTGV-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 methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate (CID 89439523) is methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate is CCN1C(=O)c2ccccc2C1(COC(=O)Cc1cccc(NC(=O)c2cccc(C)c2-c2ccc(C(F)(F)F)cc2)c1C(=O)N(C)C)C(=O)OC.
What is the InChIKey of methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate?
The InChIKey is ILTPIJVTHWJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N3O7/c1-6-45-35(48)27-13-7-8-15-29(27)38(45,37(50)51-5)22-52-31(46)21-25-12-10-16-30(33(25)36(49)44(3)4)43-34(47)28-14-9-11-23(2)32(28)24-17-19-26(20-18-24)39(40,41)42/h7-20H,6,21-22H2,1-5H3,(H,43,47).
What are the key properties of methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate?
methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-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 methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 89439523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).