2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C28H19F12N5O2 — CID 11707388

About 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 11707388) has the molecular formula C28H19F12N5O2 and a molecular weight of 685.47 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
• PubChem CID: 11707388
• Molecular Formula: C28H19F12N5O2
• Molecular Weight: 685.47 g/mol
• Exact Mass: 685.13
• IUPAC Name: 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
• SMILES: Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc(F)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H18F9N5.C2HF3O2/c27-18-12-15(13-19(28)20(18)29)22-21(14-3-5-16(6-4-14)25(30,31)32)37-24(38-22)40-10-8-39(9-11-40)23-17(26(33,34)35)2-1-7-36-23;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,37,38);(H,6,7)
• InChIKey: WZGBFQMKJFGISG-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.47
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 11707388) is 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

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

The canonical SMILES for 2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc(F)c1F.O=C(O)C(F)(F)F.

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

The InChIKey is WZGBFQMKJFGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F9N5.C2HF3O2/c27-18-12-15(13-19(28)20(18)29)22-21(14-3-5-16(6-4-14)25(30,31)32)37-24(38-22)40-10-8-39(9-11-40)23-17(26(33,34)35)2-1-7-36-23;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,37,38);(H,6,7).

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

2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 685.47 g/mol, XLogP of 7.55, 4 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;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 11707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).