2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C27H19F12N5O2 — CID 11714486

About 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11714486) has the molecular formula C27H19F12N5O2 and a molecular weight of 673.46 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
• PubChem CID: 11714486
• Molecular Formula: C27H19F12N5O2
• Molecular Weight: 673.46 g/mol
• Exact Mass: 673.13
• IUPAC Name: 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
• SMILES: FC(F)(F)c1ccc(-c2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H18F9N5.C2HF3O2/c26-23(27,28)15-5-3-14(4-6-15)16-12-19-20(13-18(16)25(32,33)34)37-22(36-19)39-10-8-38(9-11-39)21-17(24(29,30)31)2-1-7-35-21;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,36,37);(H,6,7)
• InChIKey: MDLKRMGJTQLBFV-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.46
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?

The IUPAC name of 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11714486) is 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?

The canonical SMILES for 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1ccc(-c2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?

The InChIKey is MDLKRMGJTQLBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9N5.C2HF3O2/c26-23(27,28)15-5-3-14(4-6-15)16-12-19-20(13-18(16)25(32,33)34)37-22(36-19)39-10-8-38(9-11-39)21-17(24(29,30)31)2-1-7-35-21;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,36,37);(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?

2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 673.46 g/mol, XLogP of 7.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11714486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).