N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide

C19H17F3N2O4 — CID 27773087

IUPACN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N2O4/c1-2-7-24(19(26)11-3-6-14-15(8-11)28-10-27-14)9-16(25)23-13-5-4-12(20)17(21)18(13)22/h3-6,8H,2,7,9-10H2,1H3,(H,23,25)
InChIKeyKBGSGYDKPQPZMM-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.32
Rot. Bonds6

About N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 27773087) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
PubChem CID27773087
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N2O4/c1-2-7-24(19(26)11-3-6-14-15(8-11)28-10-27-14)9-16(25)23-13-5-4-12(20)17(21)18(13)22/h3-6,8H,2,7,9-10H2,1H3,(H,23,25)
InChIKeyKBGSGYDKPQPZMM-UHFFFAOYSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.32
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

3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 25163517
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773146
4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 46554944
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 26730465
3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16574669
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 42033517

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 27773087) is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is KBGSGYDKPQPZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-2-7-24(19(26)11-3-6-14-15(8-11)28-10-27-14)9-16(25)23-13-5-4-12(20)17(21)18(13)22/h3-6,8H,2,7,9-10H2,1H3,(H,23,25).
What are the key properties of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 27773087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).