2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole

C25H21ClF4N4O2 — CID 89406529

About 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole

2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole (PubChem CID 89406529) has the molecular formula C25H21ClF4N4O2 and a molecular weight of 520.91 g/mol. Its IUPAC name is 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole
• PubChem CID: 89406529
• Molecular Formula: C25H21ClF4N4O2
• Molecular Weight: 520.91 g/mol
• Exact Mass: 520.13
• IUPAC Name: 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole
• SMILES: COc1cc(/C=C(\F)c2nnc([C@@H](CCCCl)c3cc(F)c(F)c(F)c3)o2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H21ClF4N4O2/c1-14-12-34(13-31-14)21-6-5-15(9-22(21)35-2)8-20(29)25-33-32-24(36-25)17(4-3-7-26)16-10-18(27)23(30)19(28)11-16/h5-6,8-13,17H,3-4,7H2,1-2H3/b20-8-/t17-/m0/s1
• InChIKey: NKHPOLHQTPDWAO-YKAVCUTLSA-N
• XLogP: 6.61
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.91
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole (CID 89406529) is 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole is COc1cc(/C=C(\F)c2nnc([C@@H](CCCCl)c3cc(F)c(F)c(F)c3)o2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole?

The InChIKey is NKHPOLHQTPDWAO-YKAVCUTLSA-N. The full InChI is InChI=1S/C25H21ClF4N4O2/c1-14-12-34(13-31-14)21-6-5-15(9-22(21)35-2)8-20(29)25-33-32-24(36-25)17(4-3-7-26)16-10-18(27)23(30)19(28)11-16/h5-6,8-13,17H,3-4,7H2,1-2H3/b20-8-/t17-/m0/s1.

What are the key properties of 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole?

2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 520.91 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 89406529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).