3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C27H25F4N5O2S — CID 44526352

About 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 44526352) has the molecular formula C27H25F4N5O2S and a molecular weight of 559.59 g/mol. Its IUPAC name is 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 44526352
• Molecular Formula: C27H25F4N5O2S
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.17
• IUPAC Name: 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
• SMILES: N#CCCN1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24FN5S.C2HF3O2/c26-20-6-7-21-22(16-20)29-25(28-21)24-9-8-23(32-24)19-4-2-18(3-5-19)17-31-14-12-30(13-15-31)11-1-10-27;3-2(4,5)1(6)7/h2-9,16H,1,11-15,17H2,(H,28,29);(H,6,7)
• InChIKey: DGYHQVHGJQIGCL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 96.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 44526352) is 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CCCN1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

The InChIKey is DGYHQVHGJQIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5S.C2HF3O2/c26-20-6-7-21-22(16-20)29-25(28-21)24-9-8-23(32-24)19-4-2-18(3-5-19)17-31-14-12-30(13-15-31)11-1-10-27;3-2(4,5)1(6)7/h2-9,16H,1,11-15,17H2,(H,28,29);(H,6,7).

What are the key properties of 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 559.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).