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

C37H32F3N3O7 — CID 67470168

IUPAC1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCc1cccc(C(=O)Nc2ccc(CC(=O)OCC3(C(=O)O)c4ccccc4C(=O)N3C)cc2C(=O)N(C)C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H32F3N3O7/c1-21-8-7-10-26(31(21)23-13-15-24(16-14-23)37(38,39)40)32(45)41-29-17-12-22(18-27(29)33(46)42(2)3)19-30(44)50-20-36(35(48)49)28-11-6-5-9-25(28)34(47)43(36)4/h5-18H,19-20H2,1-4H3,(H,41,45)(H,48,49)
InChIKeyGGCZPUUBWMRXTL-UHFFFAOYSA-N
MW687.67 g/mol
LogP5.79
Rot. Bonds9

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

1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid (PubChem CID 67470168) has the molecular formula C37H32F3N3O7 and a molecular weight of 687.67 g/mol. Its IUPAC name is 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
PubChem CID67470168
Molecular FormulaC37H32F3N3O7
Molecular Weight687.67 g/mol
Exact Mass687.22
IUPAC Name1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCc1cccc(C(=O)Nc2ccc(CC(=O)OCC3(C(=O)O)c4ccccc4C(=O)N3C)cc2C(=O)N(C)C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H32F3N3O7/c1-21-8-7-10-26(31(21)23-13-15-24(16-14-23)37(38,39)40)32(45)41-29-17-12-22(18-27(29)33(46)42(2)3)19-30(44)50-20-36(35(48)49)28-11-6-5-9-25(28)34(47)43(36)4/h5-18H,19-20H2,1-4H3,(H,41,45)(H,48,49)
InChIKeyGGCZPUUBWMRXTL-UHFFFAOYSA-N
XLogP5.79
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?
The IUPAC name of 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid (CID 67470168) is 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?
The canonical SMILES for 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid is Cc1cccc(C(=O)Nc2ccc(CC(=O)OCC3(C(=O)O)c4ccccc4C(=O)N3C)cc2C(=O)N(C)C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?
The InChIKey is GGCZPUUBWMRXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N3O7/c1-21-8-7-10-26(31(21)23-13-15-24(16-14-23)37(38,39)40)32(45)41-29-17-12-22(18-27(29)33(46)42(2)3)19-30(44)50-20-36(35(48)49)28-11-6-5-9-25(28)34(47)43(36)4/h5-18H,19-20H2,1-4H3,(H,41,45)(H,48,49).
What are the key properties of 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?
1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid has a molecular weight of 687.67 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 67470168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).