2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid

C27H25F3N2O4 — CID 90719564

IUPAC2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESCCN(CC)C(=O)c1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2O4/c1-3-32(4-2)26(36)22-15-17(16-24(33)34)9-14-23(22)31-25(35)21-8-6-5-7-20(21)18-10-12-19(13-11-18)27(28,29)30/h5-15H,3-4,16H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyUKMHKWYDTJBGSY-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.73
Rot. Bonds8

About 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid

2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 90719564) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID90719564
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESCCN(CC)C(=O)c1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2O4/c1-3-32(4-2)26(36)22-15-17(16-24(33)34)9-14-23(22)31-25(35)21-8-6-5-7-20(21)18-10-12-19(13-11-18)27(28,29)30/h5-15H,3-4,16H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyUKMHKWYDTJBGSY-UHFFFAOYSA-N
XLogP5.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 91312741
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 90952616
[(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 23641792
2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid
CID 174513483
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 152595957
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid (CID 90719564) is 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid is CCN(CC)C(=O)c1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is UKMHKWYDTJBGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-3-32(4-2)26(36)22-15-17(16-24(33)34)9-14-23(22)31-25(35)21-8-6-5-7-20(21)18-10-12-19(13-11-18)27(28,29)30/h5-15H,3-4,16H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 498.50 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 90719564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).