5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C28H33F3N4O3 — CID 58081540

About 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081540) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 58081540
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: COC1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
• InChI: InChI=1S/C28H33F3N4O3/c1-37-25-8-12-34(13-9-25)11-3-15-38-33-19-22-7-14-35-26(20-32-27(35)18-22)23-5-2-4-21(16-23)17-24(36)6-10-28(29,30)31/h2,4-5,7,14,16,18-20,25H,3,6,8-13,15,17H2,1H3/b33-19-
• InChIKey: GCDHNUFSRJUSOM-APTWKGOFSA-N
• XLogP: 5.31
• TPSA: 68.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081540) is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is COC1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.

What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The InChIKey is GCDHNUFSRJUSOM-APTWKGOFSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-37-25-8-12-34(13-9-25)11-3-15-38-33-19-22-7-14-35-26(20-32-27(35)18-22)23-5-2-4-21(16-23)17-24(36)6-10-28(29,30)31/h2,4-5,7,14,16,18-20,25H,3,6,8-13,15,17H2,1H3/b33-19-.

What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 530.59 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).