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

C30H30F3N5O2 — CID 44526364

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

3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 44526364) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 44526364
• Molecular Formula: C30H30F3N5O2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCC#N)CC5)cc4)cc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29N5.C2HF3O2/c1-21-4-2-5-26-27(21)31-28(30-26)25-12-10-24(11-13-25)23-8-6-22(7-9-23)20-33-18-16-32(17-19-33)15-3-14-29;3-2(4,5)1(6)7/h2,4-13H,3,15-20H2,1H3,(H,30,31);(H,6,7)
• InChIKey: JXDNDPMZGJNOCX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 96.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 44526364) is 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCC#N)CC5)cc4)cc3)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is JXDNDPMZGJNOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5.C2HF3O2/c1-21-4-2-5-26-27(21)31-28(30-26)25-12-10-24(11-13-25)23-8-6-22(7-9-23)20-33-18-16-32(17-19-33)15-3-14-29;3-2(4,5)1(6)7/h2,4-13H,3,15-20H2,1H3,(H,30,31);(H,6,7).

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

3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 549.60 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).