N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide

C30H20F3N5O2 — CID 87216636

About N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide

N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87216636) has the molecular formula C30H20F3N5O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87216636
• Molecular Formula: C30H20F3N5O2
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide
• SMILES: Nc1cccc(N(C(=O)C(F)(F)F)c2cccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)c2)c1
• InChI: InChI=1S/C30H20F3N5O2/c31-30(32,33)29(39)38(20-8-3-6-18(34)14-20)21-9-4-7-19(15-21)37-27-16-25(35-17-36-27)24-12-5-11-23-22-10-1-2-13-26(22)40-28(23)24/h1-17H,34H2,(H,35,36,37)
• InChIKey: OAYVUKRJALXOIV-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 97.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide (CID 87216636) is N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide is Nc1cccc(N(C(=O)C(F)(F)F)c2cccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)c2)c1.

What is the InChIKey of N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is OAYVUKRJALXOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N5O2/c31-30(32,33)29(39)38(20-8-3-6-18(34)14-20)21-9-4-7-19(15-21)37-27-16-25(35-17-36-27)24-12-5-11-23-22-10-1-2-13-26(22)40-28(23)24/h1-17H,34H2,(H,35,36,37).

What are the key properties of N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?

N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 539.52 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87216636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).