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

C21H16F4N4O — CID 71449524

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O/c22-17-10-8-14(12-16(17)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
InChIKeyBHPYUJJYTNVKNQ-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.40
Rot. Bonds6

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

2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 71449524) has the molecular formula C21H16F4N4O and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID71449524
Molecular FormulaC21H16F4N4O
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O/c22-17-10-8-14(12-16(17)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
InChIKeyBHPYUJJYTNVKNQ-UHFFFAOYSA-N
XLogP5.40
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.40
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-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 71449524) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is Fc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is BHPYUJJYTNVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O/c22-17-10-8-14(12-16(17)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-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 416.38 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71449524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).