2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

C21H16ClF3N4O2 — CID 71449523

IUPAC2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl
InChIInChI=1S/C21H16ClF3N4O2/c22-16-12-14(8-10-17(16)31-21(23,24)25)20-29-28-18(30-20)6-2-1-5-15-9-7-13-4-3-11-26-19(13)27-15/h3-4,7-12H,1-2,5-6H2
InChIKeySCIJCWVEPLKBGV-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.80
Rot. Bonds7

About 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 71449523) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID71449523
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl
InChIInChI=1S/C21H16ClF3N4O2/c22-16-12-14(8-10-17(16)31-21(23,24)25)20-29-28-18(30-20)6-2-1-5-15-9-7-13-4-3-11-26-19(13)27-15/h3-4,7-12H,1-2,5-6H2
InChIKeySCIJCWVEPLKBGV-UHFFFAOYSA-N
XLogP5.80
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{5-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}butyl)-4-(1,8-naphthyridin-2-yl)butanamide
CID 73755126
2-[4-Chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71451318
2-[4-(1,8-Naphthyridin-2-yl)butyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 71454871
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71456643
2-(4-Chlorophenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71451317
US20260070901, Example 59
CID 171066179
3-Chloro-5-[6-chloro-2-fluoro-3-[[5-(2-methyl-1,8-naphthyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25131065
2-(4-Fluoro-3-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 170211633
2-(4-Methoxyphenyl)-5-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]-1,3,4-oxadiazole
CID 11824856
2-(3-Chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 170211632
2-(4-Methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 170211697
2-(4-Methoxyphenyl)-5-(2-phenyl-1,8-naphthyridin-3-yl)-1,3,4-oxadiazole
CID 10714794

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 71449523) is 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is FC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is SCIJCWVEPLKBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c22-16-12-14(8-10-17(16)31-21(23,24)25)20-29-28-18(30-20)6-2-1-5-15-9-7-13-4-3-11-26-19(13)27-15/h3-4,7-12H,1-2,5-6H2.
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 448.83 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).