2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide

C21H24F2N2O5 — CID 55709547

IUPAC2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide
SMILESCOc1cc(C(C)NC(=O)CCNC(=O)c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C21H24F2N2O5/c1-12(13-9-17(28-2)20(30-4)18(10-13)29-3)25-19(26)7-8-24-21(27)15-6-5-14(22)11-16(15)23/h5-6,9-12H,7-8H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyDMEPMIJKTWEMNC-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.99
Rot. Bonds9

About 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide

2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide (PubChem CID 55709547) has the molecular formula C21H24F2N2O5 and a molecular weight of 422.43 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide
PubChem CID55709547
Molecular FormulaC21H24F2N2O5
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide
SMILESCOc1cc(C(C)NC(=O)CCNC(=O)c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C21H24F2N2O5/c1-12(13-9-17(28-2)20(30-4)18(10-13)29-3)25-19(26)7-8-24-21(27)15-6-5-14(22)11-16(15)23/h5-6,9-12H,7-8H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyDMEPMIJKTWEMNC-UHFFFAOYSA-N
XLogP2.99
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[3-[1-(4-methylphenyl)ethylamino]-3-oxopropyl]benzamide
CID 46586720
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51192686
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
N-[3-[1-(4-chlorophenyl)propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51317758
2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 25489927
N-[2-[1-(3,4-difluorophenyl)ethylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24594828
2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide
CID 51955720
2,4-difluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]benzamide
CID 24625565
N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55501871
N-[3-[[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 46448748
2,4-difluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 28560292
N-[3-[1-(3,4-dipropoxyphenyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 46807320

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide (CID 55709547) is 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide is COc1cc(C(C)NC(=O)CCNC(=O)c2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide?
The InChIKey is DMEPMIJKTWEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5/c1-12(13-9-17(28-2)20(30-4)18(10-13)29-3)25-19(26)7-8-24-21(27)15-6-5-14(22)11-16(15)23/h5-6,9-12H,7-8H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide?
2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide has a molecular weight of 422.43 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide is sourced from PubChem (CID 55709547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).