4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C27H20F11N5O2 — CID 11657556

About 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 11657556) has the molecular formula C27H20F11N5O2 and a molecular weight of 655.47 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 11657556
• Molecular Formula: C27H20F11N5O2
• Molecular Weight: 655.47 g/mol
• Exact Mass: 655.14
• IUPAC Name: 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: Fc1ccc(Cc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H19F8N5.C2HF3O2/c26-18-4-3-14(11-19(18)27)10-15-12-16(24(28,29)30)13-20-21(15)36-23(35-20)38-8-6-37(7-9-38)22-17(25(31,32)33)2-1-5-34-22;3-2(4,5)1(6)7/h1-5,11-13H,6-10H2,(H,35,36);(H,6,7)
• InChIKey: XWWASGKLKSOMGH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.47
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 11657556) is 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Fc1ccc(Cc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is XWWASGKLKSOMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F8N5.C2HF3O2/c26-18-4-3-14(11-19(18)27)10-15-12-16(24(28,29)30)13-20-21(15)36-23(35-20)38-8-6-37(7-9-38)22-17(25(31,32)33)2-1-5-34-22;3-2(4,5)1(6)7/h1-5,11-13H,6-10H2,(H,35,36);(H,6,7).

What are the key properties of 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 655.47 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11657556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).