ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate

C28H27F3N2O4 — CID 141251877

IUPACethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)c2c(-c3ccccc3)cccc2C(F)(F)F)c(C(=O)N(C)C)c1
InChIInChI=1S/C28H27F3N2O4/c1-4-37-24(34)16-14-18-13-15-23(21(17-18)27(36)33(2)3)32-26(35)25-20(19-9-6-5-7-10-19)11-8-12-22(25)28(29,30)31/h5-13,15,17H,4,14,16H2,1-3H3,(H,32,35)
InChIKeyMCXJKRXHPHUZOC-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.82
Rot. Bonds8

About ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate

ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate (PubChem CID 141251877) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
PubChem CID141251877
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Nameethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)c2c(-c3ccccc3)cccc2C(F)(F)F)c(C(=O)N(C)C)c1
InChIInChI=1S/C28H27F3N2O4/c1-4-37-24(34)16-14-18-13-15-23(21(17-18)27(36)33(2)3)32-26(35)25-20(19-9-6-5-7-10-19)11-8-12-22(25)28(29,30)31/h5-13,15,17H,4,14,16H2,1-3H3,(H,32,35)
InChIKeyMCXJKRXHPHUZOC-UHFFFAOYSA-N
XLogP5.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 141251868
methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate
CID 141251846
N-[2-[ethyl(methyl)carbamoyl]phenyl]-2-phenyl-6-(trifluoromethyl)benzamide
CID 141139573
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248
2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 151958542
[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700403
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11592935
[(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 23641792

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate (CID 141251877) is ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)c2c(-c3ccccc3)cccc2C(F)(F)F)c(C(=O)N(C)C)c1.
What is the InChIKey of ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
The InChIKey is MCXJKRXHPHUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-4-37-24(34)16-14-18-13-15-23(21(17-18)27(36)33(2)3)32-26(35)25-20(19-9-6-5-7-10-19)11-8-12-22(25)28(29,30)31/h5-13,15,17H,4,14,16H2,1-3H3,(H,32,35).
What are the key properties of ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate has a molecular weight of 512.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 141251877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).