ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate

C21H19Cl2FN4O3 — CID 121399089

IUPACethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C21H19Cl2FN4O3/c1-3-31-20(30)21(2,13-4-6-14(24)7-5-13)10-25-19(29)18-16(22)8-15(9-17(18)23)28-11-26-27-12-28/h4-9,11-12H,3,10H2,1-2H3,(H,25,29)
InChIKeyWDNUAISDUCOJAN-UHFFFAOYSA-N
MW465.31 g/mol
LogP3.96
Rot. Bonds7

About ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate

ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 121399089) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
PubChem CID121399089
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Nameethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C21H19Cl2FN4O3/c1-3-31-20(30)21(2,13-4-6-14(24)7-5-13)10-25-19(29)18-16(22)8-15(9-17(18)23)28-11-26-27-12-28/h4-9,11-12H,3,10H2,1-2H3,(H,25,29)
InChIKeyWDNUAISDUCOJAN-UHFFFAOYSA-N
XLogP3.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate with MolForge

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Related Compounds

2-chloro-N-[1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16677584
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399088
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate
CID 121399112
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
CID 121399251
Methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate
CID 121399289
2-chloro-N-[(1R)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 51495988
2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 51495989
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate (CID 121399089) is ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate is CCOC(=O)C(C)(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate?
The InChIKey is WDNUAISDUCOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c1-3-31-20(30)21(2,13-4-6-14(24)7-5-13)10-25-19(29)18-16(22)8-15(9-17(18)23)28-11-26-27-12-28/h4-9,11-12H,3,10H2,1-2H3,(H,25,29).
What are the key properties of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate?
ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 465.31 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 121399089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).