N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15F3N2O4 — CID 4875130

IUPACN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H15F3N2O4/c1-23(8-15(24)22-11-7-6-10(19)16(20)17(11)21)18(25)14-9-26-12-4-2-3-5-13(12)27-14/h2-7,14H,8-9H2,1H3,(H,22,24)
InChIKeyKRZYHCSDPRVPRP-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.34
Rot. Bonds4

About N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4875130) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4875130
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC NameN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H15F3N2O4/c1-23(8-15(24)22-11-7-6-10(19)16(20)17(11)21)18(25)14-9-26-12-4-2-3-5-13(12)27-14/h2-7,14H,8-9H2,1H3,(H,22,24)
InChIKeyKRZYHCSDPRVPRP-UHFFFAOYSA-N
XLogP2.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7860754
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8501078
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclopentanecarboxamide
CID 2534365
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407074
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904954
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9095245
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4875130) is N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KRZYHCSDPRVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-23(8-15(24)22-11-7-6-10(19)16(20)17(11)21)18(25)14-9-26-12-4-2-3-5-13(12)27-14/h2-7,14H,8-9H2,1H3,(H,22,24).
What are the key properties of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 380.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4875130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).