2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol

C29H27F6N3O3 — CID 44525289

About 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol

2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 44525289) has the molecular formula C29H27F6N3O3 and a molecular weight of 579.54 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol
• PubChem CID: 44525289
• Molecular Formula: C29H27F6N3O3
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol
• SMILES: O=C(O)C(F)(F)F.OCC1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)CC1
• InChI: InChI=1S/C27H26F3N3O.C2HF3O2/c28-27(29,30)23-9-10-24-25(15-23)32-26(31-24)22-7-5-21(6-8-22)20-3-1-18(2-4-20)16-33-13-11-19(17-34)12-14-33;3-2(4,5)1(6)7/h1-10,15,19,34H,11-14,16-17H2,(H,31,32);(H,6,7)
• InChIKey: JKLWRSXYAPJLBH-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 89.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol (CID 44525289) is 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol.

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

The canonical SMILES for 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol is O=C(O)C(F)(F)F.OCC1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)CC1.

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

The InChIKey is JKLWRSXYAPJLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O.C2HF3O2/c28-27(29,30)23-9-10-24-25(15-23)32-26(31-24)22-7-5-21(6-8-22)20-3-1-18(2-4-20)16-33-13-11-19(17-34)12-14-33;3-2(4,5)1(6)7/h1-10,15,19,34H,11-14,16-17H2,(H,31,32);(H,6,7).

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

2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 579.54 g/mol, XLogP of 6.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 44525289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).