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

C23H22F4N4O — CID 169205480

IUPACethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESCC.Fc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O.C2H6/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;1-2/h3-4,7-12H,1-2,5-6H2;1-2H3
InChIKeyGLGDNBCTFLDCLL-UHFFFAOYSA-N
MW446.45 g/mol
LogP6.43
Rot. Bonds6

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

ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 169205480) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID169205480
Molecular FormulaC23H22F4N4O
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Nameethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESCC.Fc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O.C2H6/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;1-2/h3-4,7-12H,1-2,5-6H2;1-2H3
InChIKeyGLGDNBCTFLDCLL-UHFFFAOYSA-N
XLogP6.43
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 56.43
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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Related Compounds

N-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
CID 71449521
2-[4-Chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71451318
2-[4-(3-Chloro-4-fluorophenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole
CID 71454870
2-[4-(3-Chlorophenyl)phenyl]-5-[3-(1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazole
CID 71456641
2-[3,4-Bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71456642
2-[3-(1,8-Naphthyridin-2-yl)propyl]-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole
CID 71458497
N-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)-5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 137644436
2-[4-Fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71449524
2-[4-(1,8-Naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 71451316
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
4-fluoro-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 132055838

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 169205480) is ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is CC.Fc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F.
What is the InChIKey of ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is GLGDNBCTFLDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O.C2H6/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;1-2/h3-4,7-12H,1-2,5-6H2;1-2H3.
What are the key properties of ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 446.45 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 169205480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).