2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C22H25F3N2O5 — CID 146060484

IUPAC2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)c1ccc(NC(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-4-5-11-22(3)18-10-9-16(13-17(18)20(24)25)21-19(23)15-8-6-7-14(2)12-15;3-2(4,5)1(6)7/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,23)(H,24,25);(H,6,7)
InChIKeyYYHADODCYKKHRT-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.82
Rot. Bonds7

About 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060484) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060484
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)c1ccc(NC(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-4-5-11-22(3)18-10-9-16(13-17(18)20(24)25)21-19(23)15-8-6-7-14(2)12-15;3-2(4,5)1(6)7/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,23)(H,24,25);(H,6,7)
InChIKeyYYHADODCYKKHRT-UHFFFAOYSA-N
XLogP4.82
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093985
5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997
2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807406
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 94083671
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060906
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054965
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060484) is 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CCCCN(C)c1ccc(NC(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YYHADODCYKKHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-4-5-11-22(3)18-10-9-16(13-17(18)20(24)25)21-19(23)15-8-6-7-14(2)12-15;3-2(4,5)1(6)7/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,23)(H,24,25);(H,6,7).
What are the key properties of 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).