1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one

C22H26F6N4O3 — CID 123502576

About 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one

1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one (PubChem CID 123502576) has the molecular formula C22H26F6N4O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one
• PubChem CID: 123502576
• Molecular Formula: C22H26F6N4O3
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one
• SMILES: CC(C)(C)OC(O)N1CCN(Cc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)C(=O)C1
• InChI: InChI=1S/C22H26F6N4O3/c1-20(2,3)35-19(34)32-5-4-31(18(33)12-32)11-17-29-10-16(30-17)8-13-6-14(21(23,24)25)9-15(7-13)22(26,27)28/h6-7,9-10,19,34H,4-5,8,11-12H2,1-3H3,(H,29,30)
• InChIKey: KRTWCVFUSOBZFG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one?

The IUPAC name of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one (CID 123502576) is 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one.

What is the SMILES notation for 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one?

The canonical SMILES for 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one is CC(C)(C)OC(O)N1CCN(Cc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)C(=O)C1.

What is the InChIKey of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one?

The InChIKey is KRTWCVFUSOBZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4O3/c1-20(2,3)35-19(34)32-5-4-31(18(33)12-32)11-17-29-10-16(30-17)8-13-6-14(21(23,24)25)9-15(7-13)22(26,27)28/h6-7,9-10,19,34H,4-5,8,11-12H2,1-3H3,(H,29,30).

What are the key properties of 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one?

1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one has a molecular weight of 508.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-imidazol-2-yl]methyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-2-one is sourced from PubChem (CID 123502576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).