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

C25H24F3N3O4S — CID 44529879

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

N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44529879) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44529879
• Molecular Formula: C25H24F3N3O4S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccc(CN2CCN(C(=O)c3ccccc3)CC2)c1)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23N3O2S.C2HF3O2/c27-22(21-10-5-15-29-21)24-20-9-4-6-18(16-20)17-25-11-13-26(14-12-25)23(28)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-10,15-16H,11-14,17H2,(H,24,27);(H,6,7)
• InChIKey: VMCVMZIUHJHAHN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44529879) is N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCN(C(=O)c3ccccc3)CC2)c1)c1cccs1.O=C(O)C(F)(F)F.

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

The InChIKey is VMCVMZIUHJHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S.C2HF3O2/c27-22(21-10-5-15-29-21)24-20-9-4-6-18(16-20)17-25-11-13-26(14-12-25)23(28)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-10,15-16H,11-14,17H2,(H,24,27);(H,6,7).

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

N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).