diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate

C30H34ClF3N4O6 — CID 68592549

About diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate

diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate (PubChem CID 68592549) has the molecular formula C30H34ClF3N4O6 and a molecular weight of 639.07 g/mol. Its IUPAC name is diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate
• PubChem CID: 68592549
• Molecular Formula: C30H34ClF3N4O6
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.21
• IUPAC Name: diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate
• SMILES: CCOC(=O)C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)OCC
• InChI: InChI=1S/C30H34ClF3N4O6/c1-3-43-26(40)29(27(41)44-4-2,15-18-13-21(30(32,33)34)25(35)22(31)14-18)16-24(39)37-11-9-20(10-12-37)38-17-19-7-5-6-8-23(19)36-28(38)42/h5-8,13-14,20H,3-4,9-12,15-17,35H2,1-2H3,(H,36,42)
• InChIKey: DEAXOQQOUCLYAR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate?

The IUPAC name of diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate (CID 68592549) is diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate.

What is the SMILES notation for diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate?

The canonical SMILES for diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate is CCOC(=O)C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)OCC.

What is the InChIKey of diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate?

The InChIKey is DEAXOQQOUCLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N4O6/c1-3-43-26(40)29(27(41)44-4-2,15-18-13-21(30(32,33)34)25(35)22(31)14-18)16-24(39)37-11-9-20(10-12-37)38-17-19-7-5-6-8-23(19)36-28(38)42/h5-8,13-14,20H,3-4,9-12,15-17,35H2,1-2H3,(H,36,42).

What are the key properties of diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate?

diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate has a molecular weight of 639.07 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]propanedioate is sourced from PubChem (CID 68592549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).