3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine

C25H23F3N4O2 — CID 53323321

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 53323321) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
• PubChem CID: 53323321
• Molecular Formula: C25H23F3N4O2
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.18
• IUPAC Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
• SMILES: COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23F3N4O2/c1-14-12-31(13-29-14)21-7-6-16(11-22(21)33-3)24-18-5-4-8-32(25(18)34-30-24)15(2)17-9-19(26)23(28)20(27)10-17/h6-7,9-13,15H,4-5,8H2,1-3H3/t15-/m0/s1
• InChIKey: AWGWDQYTPLJONY-HNNXBMFYSA-N
• XLogP: 5.78
• TPSA: 56.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine (CID 53323321) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine.

What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine is COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

The InChIKey is AWGWDQYTPLJONY-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-14-12-31(13-29-14)21-7-6-16(11-22(21)33-3)24-18-5-4-8-32(25(18)34-30-24)15(2)17-9-19(26)23(28)20(27)10-17/h6-7,9-13,15H,4-5,8H2,1-3H3/t15-/m0/s1.

What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 468.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 53323321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).