N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline

C34H28FN5O — CID 144623778

About N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline

N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline (PubChem CID 144623778) has the molecular formula C34H28FN5O and a molecular weight of 541.63 g/mol. Its IUPAC name is N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline.

Molecular Properties

• Compound Name: N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline
• PubChem CID: 144623778
• Molecular Formula: C34H28FN5O
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline
• SMILES: Cc1ccccc1-n1ccnc1-c1c(C(C)(C)N(F)c2ccccc2-n2cccn2)ccc2c1oc1ccccc12
• InChI: InChI=1S/C34H28FN5O/c1-23-11-4-6-13-27(23)38-22-20-36-33(38)31-26(18-17-25-24-12-5-9-16-30(24)41-32(25)31)34(2,3)40(35)29-15-8-7-14-28(29)39-21-10-19-37-39/h4-22H,1-3H3
• InChIKey: XZAZXMHFJPHDAP-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 52.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline?

The IUPAC name of N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline (CID 144623778) is N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline.

What is the SMILES notation for N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline?

The canonical SMILES for N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline is Cc1ccccc1-n1ccnc1-c1c(C(C)(C)N(F)c2ccccc2-n2cccn2)ccc2c1oc1ccccc12.

What is the InChIKey of N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline?

The InChIKey is XZAZXMHFJPHDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O/c1-23-11-4-6-13-27(23)38-22-20-36-33(38)31-26(18-17-25-24-12-5-9-16-30(24)41-32(25)31)34(2,3)40(35)29-15-8-7-14-28(29)39-21-10-19-37-39/h4-22H,1-3H3.

What are the key properties of N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline?

N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline has a molecular weight of 541.63 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline is sourced from PubChem (CID 144623778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).