ethyl 3-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;hydrochloride

C32H34Cl3F2N5O5 — CID 121399056

IUPACethyl 3-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;hydrochloride
SMILESCCOC(=O)C(CN)c1cccc(F)c1.CCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1.Cl
InChIInChI=1S/C21H19Cl2FN4O3.C11H14FNO2.ClH/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;1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8;/h4-9,11,16H,3,10H2,1-2H3,(H,25,29);3-6,10H,2,7,13H2,1H3;1H
InChIKeyFAYPZAABCRQOAO-UHFFFAOYSA-N
MW713.01 g/mol
LogP5.95
Rot. Bonds11

About ethyl 3-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;hydrochloride

ethyl 3-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;hydrochloride (PubChem CID 121399056) has the molecular formula C32H34Cl3F2N5O5 and a molecular weight of 713.01 g/mol. Its IUPAC name is ethyl 3-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;hydrochloride.

Molecular Properties

Compound Nameethyl 3-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;hydrochloride
PubChem CID121399056
Molecular FormulaC32H34Cl3F2N5O5
Molecular Weight713.01 g/mol
Exact Mass711.16
IUPAC Nameethyl 3-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;hydrochloride
SMILESCCOC(=O)C(CN)c1cccc(F)c1.CCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1.Cl
InChIInChI=1S/C21H19Cl2FN4O3.C11H14FNO2.ClH/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;1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8;/h4-9,11,16H,3,10H2,1-2H3,(H,25,29);3-6,10H,2,7,13H2,1H3;1H
InChIKeyFAYPZAABCRQOAO-UHFFFAOYSA-N
XLogP5.95
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.01
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-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;hydrochloride?
The IUPAC name of ethyl 3-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;hydrochloride (CID 121399056) is ethyl 3-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;hydrochloride.
What is the SMILES notation for ethyl 3-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;hydrochloride?
The canonical SMILES for ethyl 3-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;hydrochloride is CCOC(=O)C(CN)c1cccc(F)c1.CCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1.Cl.
What is the InChIKey of ethyl 3-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;hydrochloride?
The InChIKey is FAYPZAABCRQOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3.C11H14FNO2.ClH/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;1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8;/h4-9,11,16H,3,10H2,1-2H3,(H,25,29);3-6,10H,2,7,13H2,1H3;1H.
What are the key properties of ethyl 3-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;hydrochloride?
ethyl 3-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;hydrochloride has a molecular weight of 713.01 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-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;hydrochloride is sourced from PubChem (CID 121399056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).