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

C38H30Cl4F2N8O6 — CID 121399276

IUPAC3-[[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
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.O=C(NCC(C(=O)O)c1ccc(F)cc1)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C20H17Cl2FN4O3.C18H13Cl2FN4O3/c1-2-30-20(29)15(12-3-5-13(23)6-4-12)9-24-19(28)18-16(21)7-14(8-17(18)22)27-10-25-26-11-27;19-14-5-12(25-8-23-24-9-25)6-15(20)16(14)17(26)22-7-13(18(27)28)10-1-3-11(21)4-2-10/h3-8,10-11,15H,2,9H2,1H3,(H,24,28);1-6,8-9,13H,7H2,(H,22,26)(H,27,28)
InChIKeyOACHZAYLIKQACC-UHFFFAOYSA-N
MW874.52 g/mol
LogP7.10
Rot. Bonds13

About 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

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 (PubChem CID 121399276) has the molecular formula C38H30Cl4F2N8O6 and a molecular weight of 874.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID121399276
Molecular FormulaC38H30Cl4F2N8O6
Molecular Weight874.52 g/mol
Exact Mass872.10
IUPAC Name3-[[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
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.O=C(NCC(C(=O)O)c1ccc(F)cc1)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C20H17Cl2FN4O3.C18H13Cl2FN4O3/c1-2-30-20(29)15(12-3-5-13(23)6-4-12)9-24-19(28)18-16(21)7-14(8-17(18)22)27-10-25-26-11-27;19-14-5-12(25-8-23-24-9-25)6-15(20)16(14)17(26)22-7-13(18(27)28)10-1-3-11(21)4-2-10/h3-8,10-11,15H,2,9H2,1H3,(H,24,28);1-6,8-9,13H,7H2,(H,22,26)(H,27,28)
InChIKeyOACHZAYLIKQACC-UHFFFAOYSA-N
XLogP7.10
TPSA183.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.52
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.O=C(NCC(C(=O)O)c1ccc(F)cc1)c1c(Cl)cc(-n2cnnc2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is OACHZAYLIKQACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O3.C18H13Cl2FN4O3/c1-2-30-20(29)15(12-3-5-13(23)6-4-12)9-24-19(28)18-16(21)7-14(8-17(18)22)27-10-25-26-11-27;19-14-5-12(25-8-23-24-9-25)6-15(20)16(14)17(26)22-7-13(18(27)28)10-1-3-11(21)4-2-10/h3-8,10-11,15H,2,9H2,1H3,(H,24,28);1-6,8-9,13H,7H2,(H,22,26)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 874.52 g/mol, XLogP of 7.10, 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)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 is sourced from PubChem (CID 121399276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).