5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid

C32H32F5N3O3 — CID 10054333

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 10054333) has the molecular formula C32H32F5N3O3 and a molecular weight of 601.62 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 10054333
• Molecular Formula: C32H32F5N3O3
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.24
• IUPAC Name: 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
• SMILES: CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H31F2N3O.C2HF3O2/c1-22-33-30(25-7-11-27(31)12-8-25,26-9-13-28(32)14-10-26)29(36)35(22)21-24-16-19-34(20-17-24)18-15-23-5-3-2-4-6-23;3-2(4,5)1(6)7/h2-14,24H,15-21H2,1H3;(H,6,7)
• InChIKey: RGTDQQRJQQZIGK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid (CID 10054333) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is RGTDQQRJQQZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O.C2HF3O2/c1-22-33-30(25-7-11-27(31)12-8-25,26-9-13-28(32)14-10-26)29(36)35(22)21-24-16-19-34(20-17-24)18-15-23-5-3-2-4-6-23;3-2(4,5)1(6)7/h2-14,24H,15-21H2,1H3;(H,6,7).

What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 601.62 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10054333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).