5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C28H33F3N4O2 — CID 58081468

About 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081468) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 58081468
• Molecular Formula: C28H33F3N4O2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.26
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: C/C(=N\OCCCN1CCCCC1)c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C28H33F3N4O2/c1-21(33-37-16-6-14-34-12-3-2-4-13-34)23-10-15-35-26(20-32-27(35)19-23)24-8-5-7-22(17-24)18-25(36)9-11-28(29,30)31/h5,7-8,10,15,17,19-20H,2-4,6,9,11-14,16,18H2,1H3/b33-21+
• InChIKey: UFXXEIJGDVEMMC-QNKGDIEWSA-N
• XLogP: 6.07
• TPSA: 59.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081468) is 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is C/C(=N\OCCCN1CCCCC1)c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1.

What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The InChIKey is UFXXEIJGDVEMMC-QNKGDIEWSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c1-21(33-37-16-6-14-34-12-3-2-4-13-34)23-10-15-35-26(20-32-27(35)19-23)24-8-5-7-22(17-24)18-25(36)9-11-28(29,30)31/h5,7-8,10,15,17,19-20H,2-4,6,9,11-14,16,18H2,1H3/b33-21+.

What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 514.59 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-1-[3-[7-[(E)-C-methyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).