N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide

C19H19Cl2FN2O2 — CID 112819236

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2FN2O2/c1-10(2)18(25)24-13-6-4-12(5-7-13)19(26)23-11(3)14-8-17(22)16(21)9-15(14)20/h4-11H,1-3H3,(H,23,26)(H,24,25)
InChIKeyHMKSJQKYXFYKII-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.22
Rot. Bonds5

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide (PubChem CID 112819236) has the molecular formula C19H19Cl2FN2O2 and a molecular weight of 397.28 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
PubChem CID112819236
Molecular FormulaC19H19Cl2FN2O2
Molecular Weight397.28 g/mol
Exact Mass396.08
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2FN2O2/c1-10(2)18(25)24-13-6-4-12(5-7-13)19(26)23-11(3)14-8-17(22)16(21)9-15(14)20/h4-11H,1-3H3,(H,23,26)(H,24,25)
InChIKeyHMKSJQKYXFYKII-UHFFFAOYSA-N
XLogP5.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1,3,4-oxadiazol-2-yl)benzamide
CID 9093210
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 25440796
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 112764235
4-acetamido-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 26172289
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 43101350
4-acetamido-N-[(1R)-1-(2-chlorophenyl)ethyl]benzamide
CID 27769015
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51150886

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide (CID 112819236) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1ccc(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide?
The InChIKey is HMKSJQKYXFYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O2/c1-10(2)18(25)24-13-6-4-12(5-7-13)19(26)23-11(3)14-8-17(22)16(21)9-15(14)20/h4-11H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide has a molecular weight of 397.28 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 112819236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).