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

C27H27F4N3O3 — CID 45480770

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

N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 45480770) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 45480770
• Molecular Formula: C27H27F4N3O3
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.20
• IUPAC Name: 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)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN3O.C2HF3O2/c26-22-9-4-6-20(18-22)19-28-14-5-15-29(17-16-28)24-12-10-23(11-13-24)27-25(30)21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-4,6-13,18H,5,14-17,19H2,(H,27,30);(H,6,7)
• InChIKey: CVEVQSYEKOZHBE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.42
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 N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 45480770) is N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 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)c1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is CVEVQSYEKOZHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O.C2HF3O2/c26-22-9-4-6-20(18-22)19-28-14-5-15-29(17-16-28)24-12-10-23(11-13-24)27-25(30)21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-4,6-13,18H,5,14-17,19H2,(H,27,30);(H,6,7).

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

N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.52 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45480770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).