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

C20H17Cl2FN4O3 — CID 121399194

IUPACethyl 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
InChIInChI=1S/C20H17Cl2FN4O3/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/h3-8,10-11,15H,2,9H2,1H3,(H,24,28)
InChIKeyJPXMVOXDKVMFCZ-UHFFFAOYSA-N
MW451.29 g/mol
LogP3.79
Rot. Bonds7

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

ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate (PubChem CID 121399194) has the molecular formula C20H17Cl2FN4O3 and a molecular weight of 451.29 g/mol. Its IUPAC name is ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
PubChem CID121399194
Molecular FormulaC20H17Cl2FN4O3
Molecular Weight451.29 g/mol
Exact Mass450.07
IUPAC Nameethyl 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
InChIInChI=1S/C20H17Cl2FN4O3/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/h3-8,10-11,15H,2,9H2,1H3,(H,24,28)
InChIKeyJPXMVOXDKVMFCZ-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 53.79
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)propanoate with MolForge

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Related Compounds

US10189819, Example 101
CID 138403911
2-chloro-N-[1-(3-fluorophenyl)cyclopentyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16673485
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
4-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399068
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399088
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)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
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

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)propanoate?
The IUPAC name of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate (CID 121399194) is ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate?
The canonical SMILES for 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.
What is the InChIKey of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate?
The InChIKey is JPXMVOXDKVMFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O3/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/h3-8,10-11,15H,2,9H2,1H3,(H,24,28).
What are the key properties of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate?
ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate has a molecular weight of 451.29 g/mol, XLogP of 3.79, 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)propanoate is sourced from PubChem (CID 121399194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).