N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H16ClF3N2O4 — CID 42904954

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42904954) has the molecular formula C19H16ClF3N2O4 and a molecular weight of 428.79 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 42904954
• Molecular Formula: C19H16ClF3N2O4
• Molecular Weight: 428.79 g/mol
• Exact Mass: 428.08
• IUPAC Name: N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1COc2ccccc2O1
• InChI: InChI=1S/C19H16ClF3N2O4/c1-25(18(27)16-10-28-14-4-2-3-5-15(14)29-16)9-17(26)24-11-6-7-13(20)12(8-11)19(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)
• InChIKey: QOADEPQHEQVSGD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.79
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42904954) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1COc2ccccc2O1.

What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is QOADEPQHEQVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O4/c1-25(18(27)16-10-28-14-4-2-3-5-15(14)29-16)9-17(26)24-11-6-7-13(20)12(8-11)19(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26).

What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 428.79 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42904954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).