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

C22H16F6N4O — CID 71456642

IUPAC2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C22H16F6N4O/c23-21(24,25)16-10-8-14(12-17(16)22(26,27)28)20-32-31-18(33-20)6-2-1-5-15-9-7-13-4-3-11-29-19(13)30-15/h3-4,7-12H,1-2,5-6H2
InChIKeyDESKZLMQYXSDGI-UHFFFAOYSA-N
MW466.39 g/mol
LogP6.28
Rot. Bonds6

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

2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 71456642) has the molecular formula C22H16F6N4O and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID71456642
Molecular FormulaC22H16F6N4O
Molecular Weight466.39 g/mol
Exact Mass466.12
IUPAC Name2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C22H16F6N4O/c23-21(24,25)16-10-8-14(12-17(16)22(26,27)28)20-32-31-18(33-20)6-2-1-5-15-9-7-13-4-3-11-29-19(13)30-15/h3-4,7-12H,1-2,5-6H2
InChIKeyDESKZLMQYXSDGI-UHFFFAOYSA-N
XLogP6.28
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 56.28
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-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 71456642) is 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is DESKZLMQYXSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O/c23-21(24,25)16-10-8-14(12-17(16)22(26,27)28)20-32-31-18(33-20)6-2-1-5-15-9-7-13-4-3-11-29-19(13)30-15/h3-4,7-12H,1-2,5-6H2.
What are the key properties of 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 466.39 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71456642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).