[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate

C20H17F4N3O3 — CID 175606062

IUPAC[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(F)c(NC(=O)c2cc(C#N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F4N3O3/c1-19(2,3)18(29)30-27-14-4-5-15(21)16(9-14)26-17(28)12-6-11(10-25)7-13(8-12)20(22,23)24/h4-9,27H,1-3H3,(H,26,28)
InChIKeyARQOEAKXINEERI-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.88
Rot. Bonds4

About [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate

[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate (PubChem CID 175606062) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
PubChem CID175606062
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(F)c(NC(=O)c2cc(C#N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F4N3O3/c1-19(2,3)18(29)30-27-14-4-5-15(21)16(9-14)26-17(28)12-6-11(10-25)7-13(8-12)20(22,23)24/h4-9,27H,1-3H3,(H,26,28)
InChIKeyARQOEAKXINEERI-UHFFFAOYSA-N
XLogP4.88
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
CID 175606056
N-(5-amino-2-fluorophenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 137353811
tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
CID 137353813
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
N-(3-cyano-4-fluoro-2-formylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435306
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[5-[(4-cyanobenzoyl)amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 46466434
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208
N-(5-acetamido-2-fluorophenyl)-3,5-difluoro-4-hydroxybenzamide
CID 86786071
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
N-(2-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 55487840

Frequently Asked Questions

What is the IUPAC name of [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
The IUPAC name of [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate (CID 175606062) is [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONc1ccc(F)c(NC(=O)c2cc(C#N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
The InChIKey is ARQOEAKXINEERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-19(2,3)18(29)30-27-14-4-5-15(21)16(9-14)26-17(28)12-6-11(10-25)7-13(8-12)20(22,23)24/h4-9,27H,1-3H3,(H,26,28).
What are the key properties of [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate has a molecular weight of 423.37 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate is sourced from PubChem (CID 175606062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).