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

C21H17F3N4O — CID 71451316

IUPAC2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-10-7-15(8-11-16)20-28-27-18(29-20)6-2-1-5-17-12-9-14-4-3-13-25-19(14)26-17/h3-4,7-13H,1-2,5-6H2
InChIKeyLDCXSUWPCFSDPG-UHFFFAOYSA-N
MW398.39 g/mol
LogP5.26
Rot. Bonds6

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

2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 71451316) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID71451316
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-10-7-15(8-11-16)20-28-27-18(29-20)6-2-1-5-17-12-9-14-4-3-13-25-19(14)26-17/h3-4,7-13H,1-2,5-6H2
InChIKeyLDCXSUWPCFSDPG-UHFFFAOYSA-N
XLogP5.26
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 71451316) is 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1.
What is the InChIKey of 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is LDCXSUWPCFSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)16-10-7-15(8-11-16)20-28-27-18(29-20)6-2-1-5-17-12-9-14-4-3-13-25-19(14)26-17/h3-4,7-13H,1-2,5-6H2.
What are the key properties of 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 398.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,8-naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71451316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).