4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide

C21H22ClF2N3O3 — CID 24981133

IUPAC4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF2N3O3/c1-2-27(13-18(28)26-20-16(23)5-3-6-17(20)24)19(29)7-4-12-25-21(30)14-8-10-15(22)11-9-14/h3,5-6,8-11H,2,4,7,12-13H2,1H3,(H,25,30)(H,26,28)
InChIKeyRFTDLLFPJSITSR-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.62
Rot. Bonds9

About 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide (PubChem CID 24981133) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide
PubChem CID24981133
Molecular FormulaC21H22ClF2N3O3
Molecular Weight437.87 g/mol
Exact Mass437.13
IUPAC Name4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF2N3O3/c1-2-27(13-18(28)26-20-16(23)5-3-6-17(20)24)19(29)7-4-12-25-21(30)14-8-10-15(22)11-9-14/h3,5-6,8-11H,2,4,7,12-13H2,1H3,(H,25,30)(H,26,28)
InChIKeyRFTDLLFPJSITSR-UHFFFAOYSA-N
XLogP3.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide (CID 24981133) is 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide?
The InChIKey is RFTDLLFPJSITSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c1-2-27(13-18(28)26-20-16(23)5-3-6-17(20)24)19(29)7-4-12-25-21(30)14-8-10-15(22)11-9-14/h3,5-6,8-11H,2,4,7,12-13H2,1H3,(H,25,30)(H,26,28).
What are the key properties of 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide has a molecular weight of 437.87 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 24981133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).