2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C33H38F3N5O2 — CID 44526462

About 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44526462) has the molecular formula C33H38F3N5O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 44526462
• Molecular Formula: C33H38F3N5O2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: CN1CCCC(CN2CCN(Cc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H37N5.C2HF3O2/c1-34-15-5-6-25(21-34)23-36-18-16-35(17-19-36)22-24-11-13-26(14-12-24)27-7-4-8-28(20-27)31-32-29-9-2-3-10-30(29)33-31;3-2(4,5)1(6)7/h2-4,7-14,20,25H,5-6,15-19,21-23H2,1H3,(H,32,33);(H,6,7)
• InChIKey: RHSRJFIASSVHEC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44526462) is 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is CN1CCCC(CN2CCN(Cc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)CC2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is RHSRJFIASSVHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5.C2HF3O2/c1-34-15-5-6-25(21-34)23-36-18-16-35(17-19-36)22-24-11-13-26(14-12-24)27-7-4-8-28(20-27)31-32-29-9-2-3-10-30(29)33-31;3-2(4,5)1(6)7/h2-4,7-14,20,25H,5-6,15-19,21-23H2,1H3,(H,32,33);(H,6,7).

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

2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 593.69 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).