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

C28H31F4N3O3S — CID 44527338

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

N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527338) has the molecular formula C28H31F4N3O3S and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527338
• Molecular Formula: C28H31F4N3O3S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30FN3OS.C2HF3O2/c1-29(2)22-12-10-19(11-13-22)16-30-14-6-5-7-21(17-30)28-26(31)25-15-20(18-32-25)23-8-3-4-9-24(23)27;3-2(4,5)1(6)7/h3-4,8-13,15,18,21H,5-7,14,16-17H2,1-2H3,(H,28,31);(H,6,7)
• InChIKey: BXWGYJPZFQXPAZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527338) is N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is BXWGYJPZFQXPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3OS.C2HF3O2/c1-29(2)22-12-10-19(11-13-22)16-30-14-6-5-7-21(17-30)28-26(31)25-15-20(18-32-25)23-8-3-4-9-24(23)27;3-2(4,5)1(6)7/h3-4,8-13,15,18,21H,5-7,14,16-17H2,1-2H3,(H,28,31);(H,6,7).

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

N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.63 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).