4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C30H28F3N5O2S — CID 44524882

About 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524882) has the molecular formula C30H28F3N5O2S and a molecular weight of 579.65 g/mol. Its IUPAC name is 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 44524882
• Molecular Formula: C30H28F3N5O2S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)s3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H27N5S.C2HF3O2/c1-20-4-2-7-24-27(20)31-28(30-24)26-9-8-25(34-26)22-6-3-5-21(18-22)19-32-14-16-33(17-15-32)23-10-12-29-13-11-23;3-2(4,5)1(6)7/h2-13,18H,14-17,19H2,1H3,(H,30,31);(H,6,7)
• InChIKey: MPOZBQUZLMMENI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524882) is 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)s3)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is MPOZBQUZLMMENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5S.C2HF3O2/c1-20-4-2-7-24-27(20)31-28(30-24)26-9-8-25(34-26)22-6-3-5-21(18-22)19-32-14-16-33(17-15-32)23-10-12-29-13-11-23;3-2(4,5)1(6)7/h2-13,18H,14-17,19H2,1H3,(H,30,31);(H,6,7).

What are the key properties of 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 579.65 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).