methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C41H47ClF6N4O8 — CID 157498342

About methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 157498342) has the molecular formula C41H47ClF6N4O8 and a molecular weight of 873.29 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
• PubChem CID: 157498342
• Molecular Formula: C41H47ClF6N4O8
• Molecular Weight: 873.29 g/mol
• Exact Mass: 872.30
• IUPAC Name: methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
• SMILES: COC(=O)C(Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)NC(=O)OC(C)(C)C.COC(=O)C(N)Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1.Cl
• InChI: InChI=1S/C23H27F3N2O5.C18H19F3N2O3.ClH/c1-13-11-17(23(24,25)26)28(5)19(29)18(13)15-9-7-14(8-10-15)12-16(20(30)32-6)27-21(31)33-22(2,3)4;1-10-8-14(18(19,20)21)23(2)16(24)15(10)12-6-4-11(5-7-12)9-13(22)17(25)26-3;/h7-11,16H,12H2,1-6H3,(H,27,31);4-8,13H,9,22H2,1-3H3;1H
• InChIKey: IECNMOYZYAJLMZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 160.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.29
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

The IUPAC name of methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 157498342) is methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

What is the SMILES notation for methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

The canonical SMILES for methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is COC(=O)C(Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)NC(=O)OC(C)(C)C.COC(=O)C(N)Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1.Cl.

What is the InChIKey of methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

The InChIKey is IECNMOYZYAJLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5.C18H19F3N2O3.ClH/c1-13-11-17(23(24,25)26)28(5)19(29)18(13)15-9-7-14(8-10-15)12-16(20(30)32-6)27-21(31)33-22(2,3)4;1-10-8-14(18(19,20)21)23(2)16(24)15(10)12-6-4-11(5-7-12)9-13(22)17(25)26-3;/h7-11,16H,12H2,1-6H3,(H,27,31);4-8,13H,9,22H2,1-3H3;1H.

What are the key properties of methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 873.29 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 157498342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).