2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid

C18H12F6N2O4 — CID 45435057

IUPAC2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F6N2O4/c19-17(20,21)11-5-10(6-12(7-11)18(22,23)24)16(30)26-13-3-1-9(2-4-13)15(29)25-8-14(27)28/h1-7H,8H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyOHQIAMMJWCFNCL-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.79
Rot. Bonds5

About 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid

2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid (PubChem CID 45435057) has the molecular formula C18H12F6N2O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
PubChem CID45435057
Molecular FormulaC18H12F6N2O4
Molecular Weight434.29 g/mol
Exact Mass434.07
IUPAC Name2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F6N2O4/c19-17(20,21)11-5-10(6-12(7-11)18(22,23)24)16(30)26-13-3-1-9(2-4-13)15(29)25-8-14(27)28/h1-7H,8H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyOHQIAMMJWCFNCL-UHFFFAOYSA-N
XLogP3.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
2-[[4-[(3-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434759
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
4-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 770701
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
N-[2-(4-acetylanilino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 26681918
2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid
CID 120522609
2-[[4-[(4-amino-3-hydrazinylbenzoyl)amino]benzoyl]amino]acetic acid
CID 149334447
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid (CID 45435057) is 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?
The InChIKey is OHQIAMMJWCFNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O4/c19-17(20,21)11-5-10(6-12(7-11)18(22,23)24)16(30)26-13-3-1-9(2-4-13)15(29)25-8-14(27)28/h1-7H,8H2,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid has a molecular weight of 434.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 45435057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).