2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C32H27F6N5O2 — CID 44524878

About 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524878) has the molecular formula C32H27F6N5O2 and a molecular weight of 627.59 g/mol. Its IUPAC name is 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 44524878
• Molecular Formula: C32H27F6N5O2
• Molecular Weight: 627.59 g/mol
• Exact Mass: 627.21
• IUPAC Name: 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H26F3N5.C2HF3O2/c31-30(32,33)25-9-10-27-28(19-25)36-29(35-27)24-7-5-23(6-8-24)22-3-1-21(2-4-22)20-37-15-17-38(18-16-37)26-11-13-34-14-12-26;3-2(4,5)1(6)7/h1-14,19H,15-18,20H2,(H,35,36);(H,6,7)
• InChIKey: RTCGGTLJIMBKDH-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524878) is 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is RTCGGTLJIMBKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5.C2HF3O2/c31-30(32,33)25-9-10-27-28(19-25)36-29(35-27)24-7-5-23(6-8-24)22-3-1-21(2-4-22)20-37-15-17-38(18-16-37)26-11-13-34-14-12-26;3-2(4,5)1(6)7/h1-14,19H,15-18,20H2,(H,35,36);(H,6,7).

What are the key properties of 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?

2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 627.59 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).