2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C33H35F6N5O2 — CID 44526314

About 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44526314) has the molecular formula C33H35F6N5O2 and a molecular weight of 647.66 g/mol. Its IUPAC name is 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 44526314
• Molecular Formula: C33H35F6N5O2
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.27
• IUPAC Name: 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(N2CCN(Cc3cccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)c3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H34F3N5.C2HF3O2/c1-37-13-11-27(12-14-37)39-17-15-38(16-18-39)21-22-3-2-4-25(19-22)23-5-7-24(8-6-23)30-35-28-10-9-26(31(32,33)34)20-29(28)36-30;3-2(4,5)1(6)7/h2-10,19-20,27H,11-18,21H2,1H3,(H,35,36);(H,6,7)
• InChIKey: XVPVUWHNBLXOSW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44526314) is 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is CN1CCC(N2CCN(Cc3cccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)c3)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is XVPVUWHNBLXOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5.C2HF3O2/c1-37-13-11-27(12-14-37)39-17-15-38(16-18-39)21-22-3-2-4-25(19-22)23-5-7-24(8-6-23)30-35-28-10-9-26(31(32,33)34)20-29(28)36-30;3-2(4,5)1(6)7/h2-10,19-20,27H,11-18,21H2,1H3,(H,35,36);(H,6,7).

What are the key properties of 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 647.66 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).