phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate

C32H27F3N2O4 — CID 11512432

IUPACphenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate
SMILESCN(C)C(=O)c1cc(CCC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O4/c1-37(2)31(40)27-20-21(13-19-29(38)41-24-8-4-3-5-9-24)12-18-28(27)36-30(39)26-11-7-6-10-25(26)22-14-16-23(17-15-22)32(33,34)35/h3-12,14-18,20H,13,19H2,1-2H3,(H,36,39)
InChIKeyKTRWOOTVCUBXNT-UHFFFAOYSA-N
MW560.57 g/mol
LogP6.86
Rot. Bonds8

About phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate

phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate (PubChem CID 11512432) has the molecular formula C32H27F3N2O4 and a molecular weight of 560.57 g/mol. Its IUPAC name is phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namephenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate
PubChem CID11512432
Molecular FormulaC32H27F3N2O4
Molecular Weight560.57 g/mol
Exact Mass560.19
IUPAC Namephenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate
SMILESCN(C)C(=O)c1cc(CCC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O4/c1-37(2)31(40)27-20-21(13-19-29(38)41-24-8-4-3-5-9-24)12-18-28(27)36-30(39)26-11-7-6-10-25(26)22-14-16-23(17-15-22)32(33,34)35/h3-12,14-18,20H,13,19H2,1-2H3,(H,36,39)
InChIKeyKTRWOOTVCUBXNT-UHFFFAOYSA-N
XLogP6.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?
The IUPAC name of phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate (CID 11512432) is phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate.
What is the SMILES notation for phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?
The canonical SMILES for phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate is CN(C)C(=O)c1cc(CCC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?
The InChIKey is KTRWOOTVCUBXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O4/c1-37(2)31(40)27-20-21(13-19-29(38)41-24-8-4-3-5-9-24)12-18-28(27)36-30(39)26-11-7-6-10-25(26)22-14-16-23(17-15-22)32(33,34)35/h3-12,14-18,20H,13,19H2,1-2H3,(H,36,39).
What are the key properties of phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?
phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate has a molecular weight of 560.57 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 11512432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).