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

C36H30Cl4F2N8O4 — CID 121399274

IUPAC3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 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.O=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4O2.C17H13Cl2FN4O2/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;18-14-5-12(24-8-22-23-9-24)6-15(19)16(14)21-7-13(17(25)26)10-1-3-11(20)4-2-10/h3-8,10-11,15,23H,2,9H2,1H3;1-6,8-9,13,21H,7H2,(H,25,26)
InChIKeyJNWHFEIPWKHWGP-UHFFFAOYSA-N
MW818.50 g/mol
LogP8.47
Rot. Bonds13

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

3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate (PubChem CID 121399274) has the molecular formula C36H30Cl4F2N8O4 and a molecular weight of 818.50 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
PubChem CID121399274
Molecular FormulaC36H30Cl4F2N8O4
Molecular Weight818.50 g/mol
Exact Mass816.11
IUPAC Name3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 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.O=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4O2.C17H13Cl2FN4O2/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;18-14-5-12(24-8-22-23-9-24)6-15(19)16(14)21-7-13(17(25)26)10-1-3-11(20)4-2-10/h3-8,10-11,15,23H,2,9H2,1H3;1-6,8-9,13,21H,7H2,(H,25,26)
InChIKeyJNWHFEIPWKHWGP-UHFFFAOYSA-N
XLogP8.47
TPSA149.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.50
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399191
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
3-[2-Chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid
CID 121399214
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399276
Ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate
CID 121399316

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
The IUPAC name of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate (CID 121399274) is 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
The canonical SMILES for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;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.O=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
The InChIKey is JNWHFEIPWKHWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2.C17H13Cl2FN4O2/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;18-14-5-12(24-8-22-23-9-24)6-15(19)16(14)21-7-13(17(25)26)10-1-3-11(20)4-2-10/h3-8,10-11,15,23H,2,9H2,1H3;1-6,8-9,13,21H,7H2,(H,25,26).
What are the key properties of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate?
3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate has a molecular weight of 818.50 g/mol, XLogP of 8.47, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 121399274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).