5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid

C20H20ClF3N2O5 — CID 146060792

IUPAC5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19ClN2O3.C2HF3O2/c1-3-21(4-2)16-10-9-14(11-15(16)18(23)24)20-17(22)12-5-7-13(19)8-6-12;3-2(4,5)1(6)7/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24);(H,6,7)
InChIKeyWHUFJAQKXWXCQJ-UHFFFAOYSA-N
MW460.84 g/mol
LogP4.77
Rot. Bonds6

About 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060792) has the molecular formula C20H20ClF3N2O5 and a molecular weight of 460.84 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060792
Molecular FormulaC20H20ClF3N2O5
Molecular Weight460.84 g/mol
Exact Mass460.10
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19ClN2O3.C2HF3O2/c1-3-21(4-2)16-10-9-14(11-15(16)18(23)24)20-17(22)12-5-7-13(19)8-6-12;3-2(4,5)1(6)7/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24);(H,6,7)
InChIKeyWHUFJAQKXWXCQJ-UHFFFAOYSA-N
XLogP4.77
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-4-(diethylamino)phenyl]-4-chlorobenzamide
CID 91676407
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375
2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060548
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807406
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
CID 44527622
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
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-[(4-chlorobenzoyl)amino]-2-(dimethylamino)-N-propylbenzamide
CID 3943330
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060792) is 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WHUFJAQKXWXCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3.C2HF3O2/c1-3-21(4-2)16-10-9-14(11-15(16)18(23)24)20-17(22)12-5-7-13(19)8-6-12;3-2(4,5)1(6)7/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24);(H,6,7).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid?
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.84 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).