1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid

C26H26F3N3O3S — CID 44526284

About 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid

1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 44526284) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 44526284
• Molecular Formula: C26H26F3N3O3S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.16
• IUPAC Name: 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCCC(O)C5)cc4)s3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25N3OS.C2HF3O2/c1-16-4-2-6-20-23(16)26-24(25-20)22-12-11-21(29-22)18-9-7-17(8-10-18)14-27-13-3-5-19(28)15-27;3-2(4,5)1(6)7/h2,4,6-12,19,28H,3,5,13-15H2,1H3,(H,25,26);(H,6,7)
• InChIKey: WRIYSFPDHMLSPR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 89.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid (CID 44526284) is 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCCC(O)C5)cc4)s3)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is WRIYSFPDHMLSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS.C2HF3O2/c1-16-4-2-6-20-23(16)26-24(25-20)22-12-11-21(29-22)18-9-7-17(8-10-18)14-27-13-3-5-19(28)15-27;3-2(4,5)1(6)7/h2,4,6-12,19,28H,3,5,13-15H2,1H3,(H,25,26);(H,6,7).

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

1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 517.57 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).