[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C18H15F3N2O4 — CID 9009486

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4/c1-22-16(25)11-4-8-14(9-5-11)23-15(24)10-27-17(26)12-2-6-13(7-3-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyOTNJXAANVDUAIN-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.86
Rot. Bonds5

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 9009486) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID9009486
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4/c1-22-16(25)11-4-8-14(9-5-11)23-15(24)10-27-17(26)12-2-6-13(7-3-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyOTNJXAANVDUAIN-UHFFFAOYSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 34768194
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
CID 27877619

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 9009486) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is OTNJXAANVDUAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-22-16(25)11-4-8-14(9-5-11)23-15(24)10-27-17(26)12-2-6-13(7-3-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 380.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 9009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).