ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate

C20H19Cl2FN4O2 — CID 121399223

IUPACethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H19Cl2FN4O2/c1-3-29-20(28)16(13-5-4-6-14(23)7-13)10-24-19-17(21)8-15(9-18(19)22)27-11-25-12(2)26-27/h4-9,11,16,24H,3,10H2,1-2H3
InChIKeyZQFODPGGYZIMNV-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.78
Rot. Bonds7

About ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate

ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate (PubChem CID 121399223) has the molecular formula C20H19Cl2FN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
PubChem CID121399223
Molecular FormulaC20H19Cl2FN4O2
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Nameethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H19Cl2FN4O2/c1-3-29-20(28)16(13-5-4-6-14(23)7-13)10-24-19-17(21)8-15(9-18(19)22)27-11-25-12(2)26-27/h4-9,11,16,24H,3,10H2,1-2H3
InChIKeyZQFODPGGYZIMNV-UHFFFAOYSA-N
XLogP4.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
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-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
CID 121399250
Methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate
CID 121399287
4-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399292
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399314
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399191
Ethyl 3-amino-2-(3-fluorophenyl)propanoate;ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate;hydrochloride
CID 121399056
Methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate
CID 121399127
3-[2-Chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid
CID 121399162
Ethyl 3-amino-2-(4-fluorophenyl)propanoate;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate;hydrochloride
CID 121399190

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate (CID 121399223) is ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate is CCOC(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1.
What is the InChIKey of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate?
The InChIKey is ZQFODPGGYZIMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2/c1-3-29-20(28)16(13-5-4-6-14(23)7-13)10-24-19-17(21)8-15(9-18(19)22)27-11-25-12(2)26-27/h4-9,11,16,24H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate?
ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate has a molecular weight of 437.30 g/mol, XLogP of 4.78, 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-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate is sourced from PubChem (CID 121399223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).