butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate

C20H18ClF3N2O4 — CID 108514543

IUPACbutyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O4/c1-2-3-10-30-19(29)13-6-4-5-7-16(13)26-18(28)17(27)25-12-8-9-15(21)14(11-12)20(22,23)24/h4-9,11H,2-3,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyURTUSNLPLOCHCZ-UHFFFAOYSA-N
MW442.82 g/mol
LogP4.89
Rot. Bonds6

About butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate

butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate (PubChem CID 108514543) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
PubChem CID108514543
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Namebutyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O4/c1-2-3-10-30-19(29)13-6-4-5-7-16(13)26-18(28)17(27)25-12-8-9-15(21)14(11-12)20(22,23)24/h4-9,11H,2-3,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyURTUSNLPLOCHCZ-UHFFFAOYSA-N
XLogP4.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
N-(3-butoxypropyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108506520
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-fluorophenyl)oxamide
CID 108515782
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
methyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9101546
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate (CID 108514543) is butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate?
The InChIKey is URTUSNLPLOCHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c1-2-3-10-30-19(29)13-6-4-5-7-16(13)26-18(28)17(27)25-12-8-9-15(21)14(11-12)20(22,23)24/h4-9,11H,2-3,10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate has a molecular weight of 442.82 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).