4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H26F5N3O3 — CID 45481314

About 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 45481314) has the molecular formula C27H26F5N3O3 and a molecular weight of 535.51 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 45481314
• Molecular Formula: C27H26F5N3O3
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.19
• IUPAC Name: 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25F2N3O.C2HF3O2/c26-21-7-5-20(6-8-21)25(31)28-23-9-11-24(12-10-23)30-14-2-13-29(15-16-30)18-19-3-1-4-22(27)17-19;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,18H2,(H,28,31);(H,6,7)
• InChIKey: WPLGACJQYXVMKC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 45481314) is 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WPLGACJQYXVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O.C2HF3O2/c26-21-7-5-20(6-8-21)25(31)28-23-9-11-24(12-10-23)30-14-2-13-29(15-16-30)18-19-3-1-4-22(27)17-19;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,18H2,(H,28,31);(H,6,7).

What are the key properties of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).