2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole

C26H21FN4O — CID 170211624

IUPAC2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)ccc1F
InChIInChI=1S/C26H21FN4O/c1-17-16-21(12-14-23(17)27)18-7-9-20(10-8-18)26-31-30-24(32-26)6-2-5-22-13-11-19-4-3-15-28-25(19)29-22/h3-4,7-16H,2,5-6H2,1H3
InChIKeyJXOOZBFLWQCVOZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.97
Rot. Bonds6

About 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole

2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole (PubChem CID 170211624) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole
PubChem CID170211624
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)ccc1F
InChIInChI=1S/C26H21FN4O/c1-17-16-21(12-14-23(17)27)18-7-9-20(10-8-18)26-31-30-24(32-26)6-2-5-22-13-11-19-4-3-15-28-25(19)29-22/h3-4,7-16H,2,5-6H2,1H3
InChIKeyJXOOZBFLWQCVOZ-UHFFFAOYSA-N
XLogP5.97
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole (CID 170211624) is 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole is Cc1cc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole?
The InChIKey is JXOOZBFLWQCVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c1-17-16-21(12-14-23(17)27)18-7-9-20(10-8-18)26-31-30-24(32-26)6-2-5-22-13-11-19-4-3-15-28-25(19)29-22/h3-4,7-16H,2,5-6H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole?
2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole has a molecular weight of 424.48 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole is sourced from PubChem (CID 170211624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).