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

C19H17Cl2FN4O2 — CID 121399191

IUPACethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4O2/c1-2-28-19(27)15(12-3-5-13(22)6-4-12)9-23-18-16(20)7-14(8-17(18)21)26-10-24-25-11-26/h3-8,10-11,15,23H,2,9H2,1H3
InChIKeyBTGUPWDHWLSSNT-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.47
Rot. Bonds7

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

ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate (PubChem CID 121399191) has the molecular formula C19H17Cl2FN4O2 and a molecular weight of 423.28 g/mol. Its IUPAC name is ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
PubChem CID121399191
Molecular FormulaC19H17Cl2FN4O2
Molecular Weight423.28 g/mol
Exact Mass422.07
IUPAC Nameethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4O2/c1-2-28-19(27)15(12-3-5-13(22)6-4-12)9-23-18-16(20)7-14(8-17(18)21)26-10-24-25-11-26/h3-8,10-11,15,23H,2,9H2,1H3
InChIKeyBTGUPWDHWLSSNT-UHFFFAOYSA-N
XLogP4.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
CID 121399089
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
CID 121399223
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
CID 121399250
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)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
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-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate (CID 121399191) is ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate is CCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
The InChIKey is BTGUPWDHWLSSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2/c1-2-28-19(27)15(12-3-5-13(22)6-4-12)9-23-18-16(20)7-14(8-17(18)21)26-10-24-25-11-26/h3-8,10-11,15,23H,2,9H2,1H3.
What are the key properties of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate has a molecular weight of 423.28 g/mol, XLogP of 4.47, 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)anilino]-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 121399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).