N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide

C32H25F3N4O3 — CID 87271276

About N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide

N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide (PubChem CID 87271276) has the molecular formula C32H25F3N4O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide
• PubChem CID: 87271276
• Molecular Formula: C32H25F3N4O3
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide
• SMILES: Cc1cc(C)nc(CN(C(=O)C(F)(F)F)c2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)cc2)c1
• InChI: InChI=1S/C32H25F3N4O3/c1-20-16-21(2)36-24(17-20)19-39(31(42)32(33,34)35)25-13-11-23(12-14-25)37-30(41)29(40)28-27(22-8-4-3-5-9-22)18-26-10-6-7-15-38(26)28/h3-18H,19H2,1-2H3,(H,37,41)
• InChIKey: XATAKAWLDQQXNR-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide?

The IUPAC name of N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide (CID 87271276) is N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide?

The canonical SMILES for N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide is Cc1cc(C)nc(CN(C(=O)C(F)(F)F)c2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)cc2)c1.

What is the InChIKey of N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide?

The InChIKey is XATAKAWLDQQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O3/c1-20-16-21(2)36-24(17-20)19-39(31(42)32(33,34)35)25-13-11-23(12-14-25)37-30(41)29(40)28-27(22-8-4-3-5-9-22)18-26-10-6-7-15-38(26)28/h3-18H,19H2,1-2H3,(H,37,41).

What are the key properties of N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide?

N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide has a molecular weight of 570.57 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-pyridinyl)methyl]-2,2,2-trifluoro-N-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]acetamide is sourced from PubChem (CID 87271276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).