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

C33H26F6N6O2 — CID 44525267

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

2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 44525267) has the molecular formula C33H26F6N6O2 and a molecular weight of 652.60 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 44525267
• Molecular Formula: C33H26F6N6O2
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.20
• IUPAC Name: 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)cc3)CC2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H25F3N6.C2HF3O2/c32-31(33,34)26-10-11-27-28(17-26)38-30(37-27)25-8-6-24(7-9-25)23-4-1-21(2-5-23)20-39-13-15-40(16-14-39)29-12-3-22(18-35)19-36-29;3-2(4,5)1(6)7/h1-12,17,19H,13-16,20H2,(H,37,38);(H,6,7)
• InChIKey: QRMJVQFKYCTCQS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 109.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 44525267) is 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)cc3)CC2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is QRMJVQFKYCTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6.C2HF3O2/c32-31(33,34)26-10-11-27-28(17-26)38-30(37-27)25-8-6-24(7-9-25)23-4-1-21(2-5-23)20-39-13-15-40(16-14-39)29-12-3-22(18-35)19-36-29;3-2(4,5)1(6)7/h1-12,17,19H,13-16,20H2,(H,37,38);(H,6,7).

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

2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 652.60 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 44525267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).