2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid

C25H26ClF3N4O5 — CID 68676157

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 68676157) has the molecular formula C25H26ClF3N4O5 and a molecular weight of 554.95 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 68676157
• Molecular Formula: C25H26ClF3N4O5
• Molecular Weight: 554.95 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid
• SMILES: Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4cc(O)ccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F
• InChI: InChI=1S/C25H26ClF3N4O5/c26-19-9-13(8-18(22(19)30)25(27,28)29)7-14(23(36)37)11-21(35)32-5-3-16(4-6-32)33-12-15-10-17(34)1-2-20(15)31-24(33)38/h1-2,8-10,14,16,34H,3-7,11-12,30H2,(H,31,38)(H,36,37)
• InChIKey: UPEIMCHESLZYNQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.95
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid (CID 68676157) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4cc(O)ccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid?

The InChIKey is UPEIMCHESLZYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O5/c26-19-9-13(8-18(22(19)30)25(27,28)29)7-14(23(36)37)11-21(35)32-5-3-16(4-6-32)33-12-15-10-17(34)1-2-20(15)31-24(33)38/h1-2,8-10,14,16,34H,3-7,11-12,30H2,(H,31,38)(H,36,37).

What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid?

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 554.95 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 68676157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).