4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one

C22H24F3N4O2+ — CID 162547381

About 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one

4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one (PubChem CID 162547381) has the molecular formula C22H24F3N4O2+ and a molecular weight of 433.45 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
• PubChem CID: 162547381
• Molecular Formula: C22H24F3N4O2+
• Molecular Weight: 433.45 g/mol
• Exact Mass: 433.18
• IUPAC Name: 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
• SMILES: Cc1nc2c(n1CC1CCN(C(=O)CC(O)(c3ccccc3)C(F)(F)F)CC1)=CC=[N+]=2
• InChI: InChI=1S/C22H24F3N4O2/c1-15-27-20-18(7-10-26-20)29(15)14-16-8-11-28(12-9-16)19(30)13-21(31,22(23,24)25)17-5-3-2-4-6-17/h2-7,10,16,31H,8-9,11-14H2,1H3/q+1
• InChIKey: VCVZGTDOEPQFSV-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 72.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.45
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one?

The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one (CID 162547381) is 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one.

What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one?

The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one is Cc1nc2c(n1CC1CCN(C(=O)CC(O)(c3ccccc3)C(F)(F)F)CC1)=CC=[N+]=2.

What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one?

The InChIKey is VCVZGTDOEPQFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N4O2/c1-15-27-20-18(7-10-26-20)29(15)14-16-8-11-28(12-9-16)19(30)13-21(31,22(23,24)25)17-5-3-2-4-6-17/h2-7,10,16,31H,8-9,11-14H2,1H3/q+1.

What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one?

4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 433.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methylpyrrolo[2,3-d]imidazol-4-ium-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 162547381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).