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

C25H25F4N3O3S — CID 45481216

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

N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45481216) has the molecular formula C25H25F4N3O3S and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 45481216
• Molecular Formula: C25H25F4N3O3S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN3OS.C2HF3O2/c24-19-5-1-4-18(16-19)17-26-11-3-12-27(14-13-26)21-9-7-20(8-10-21)25-23(28)22-6-2-15-29-22;3-2(4,5)1(6)7/h1-2,4-10,15-16H,3,11-14,17H2,(H,25,28);(H,6,7)
• InChIKey: SWNRZJPQKIMTHG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45481216) is N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.

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

The InChIKey is SWNRZJPQKIMTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS.C2HF3O2/c24-19-5-1-4-18(16-19)17-26-11-3-12-27(14-13-26)21-9-7-20(8-10-21)25-23(28)22-6-2-15-29-22;3-2(4,5)1(6)7/h1-2,4-10,15-16H,3,11-14,17H2,(H,25,28);(H,6,7).

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

N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 523.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).