5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C27H31F3N4O2 — CID 58081507

About 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081507) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 58081507
• Molecular Formula: C27H31F3N4O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(/C=N/OCCCN4CCCCC4)ccn23)c1
• InChI: InChI=1S/C27H31F3N4O2/c28-27(29,30)10-8-24(35)17-21-6-4-7-23(16-21)25-20-31-26-18-22(9-14-34(25)26)19-32-36-15-5-13-33-11-2-1-3-12-33/h4,6-7,9,14,16,18-20H,1-3,5,8,10-13,15,17H2/b32-19+
• InChIKey: IFIZXDLAVFEHGD-BIZUNTBRSA-N
• XLogP: 5.68
• TPSA: 59.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.68
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)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081507) is 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]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)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(/C=N/OCCCN4CCCCC4)ccn23)c1.

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

The InChIKey is IFIZXDLAVFEHGD-BIZUNTBRSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c28-27(29,30)10-8-24(35)17-21-6-4-7-23(16-21)25-20-31-26-18-22(9-14-34(25)26)19-32-36-15-5-13-33-11-2-1-3-12-33/h4,6-7,9,14,16,18-20H,1-3,5,8,10-13,15,17H2/b32-19+.

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

5,5,5-trifluoro-1-[3-[7-[(E)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 500.57 g/mol, XLogP of 5.68, 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)-3-piperidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).