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

C21H19Cl2FN4O3 — CID 121399057

IUPACethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C21H19Cl2FN4O3/c1-3-31-21(30)16(13-5-4-6-14(24)7-13)10-25-20(29)19-17(22)8-15(9-18(19)23)28-11-26-12(2)27-28/h4-9,11,16H,3,10H2,1-2H3,(H,25,29)
InChIKeyMYNGPQFTAYPJQQ-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.10
Rot. Bonds7

About ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]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 (PubChem CID 121399057) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
PubChem CID121399057
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Nameethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C21H19Cl2FN4O3/c1-3-31-21(30)16(13-5-4-6-14(24)7-13)10-25-20(29)19-17(22)8-15(9-18(19)23)28-11-26-12(2)27-28/h4-9,11,16H,3,10H2,1-2H3,(H,25,29)
InChIKeyMYNGPQFTAYPJQQ-UHFFFAOYSA-N
XLogP4.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 116
CID 138403921
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
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-lambda5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate (CID 121399057) is ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate is CCOC(=O)C(CNC(=O)c1c(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)benzoyl]amino]-2-(3-fluorophenyl)propanoate?
The InChIKey is MYNGPQFTAYPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c1-3-31-21(30)16(13-5-4-6-14(24)7-13)10-25-20(29)19-17(22)8-15(9-18(19)23)28-11-26-12(2)27-28/h4-9,11,16H,3,10H2,1-2H3,(H,25,29).
What are the key properties of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]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 has a molecular weight of 465.31 g/mol, XLogP of 4.10, 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)benzoyl]amino]-2-(3-fluorophenyl)propanoate is sourced from PubChem (CID 121399057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).