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

C32H26F4N6O2 — CID 44525259

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

6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 44525259) has the molecular formula C32H26F4N6O2 and a molecular weight of 602.59 g/mol. Its IUPAC name is 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 44525259
• Molecular Formula: C32H26F4N6O2
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.21
• IUPAC Name: 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(N2CCN(Cc3cccc(-c4cccc(-c5nc6ccc(F)cc6[nH]5)c4)c3)CC2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H25FN6.C2HF3O2/c31-26-8-9-27-28(17-26)35-30(34-27)25-6-2-5-24(16-25)23-4-1-3-21(15-23)20-36-11-13-37(14-12-36)29-10-7-22(18-32)19-33-29;3-2(4,5)1(6)7/h1-10,15-17,19H,11-14,20H2,(H,34,35);(H,6,7)
• InChIKey: RTISLSGXYYTVKU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 109.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 44525259) is 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCN(Cc3cccc(-c4cccc(-c5nc6ccc(F)cc6[nH]5)c4)c3)CC2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is RTISLSGXYYTVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6.C2HF3O2/c31-26-8-9-27-28(17-26)35-30(34-27)25-6-2-5-24(16-25)23-4-1-3-21(15-23)20-36-11-13-37(14-12-36)29-10-7-22(18-32)19-33-29;3-2(4,5)1(6)7/h1-10,15-17,19H,11-14,20H2,(H,34,35);(H,6,7).

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

6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 602.59 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).