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

C30H32Cl3F2N5O4 — CID 121399190

About 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

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 (PubChem CID 121399190) has the molecular formula C30H32Cl3F2N5O4 and a molecular weight of 670.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121399190
• Molecular Formula: C30H32Cl3F2N5O4
• Molecular Weight: 670.97 g/mol
• Exact Mass: 669.15
• IUPAC Name: 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
• SMILES: CCOC(=O)C(CN)c1ccc(F)cc1.CCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.Cl
• InChI: InChI=1S/C19H17Cl2FN4O2.C11H14FNO2.ClH/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;1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8;/h3-8,10-11,15,23H,2,9H2,1H3;3-6,10H,2,7,13H2,1H3;1H
• InChIKey: QZHJJXJEJPQURT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.97
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C(CN)c1ccc(F)cc1.CCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.Cl.

What is the InChIKey of 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?

The InChIKey is QZHJJXJEJPQURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2.C11H14FNO2.ClH/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;1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8;/h3-8,10-11,15,23H,2,9H2,1H3;3-6,10H,2,7,13H2,1H3;1H.

What are the key properties of 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?

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 has a molecular weight of 670.97 g/mol, XLogP of 6.32, 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-(4-fluorophenyl)propanoate;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 121399190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).