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

C21H16ClF3N4O — CID 71451318

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)ccc1Cl
InChIInChI=1S/C21H16ClF3N4O/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
InChIKeyIEIRGUKKLCLATB-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.92
Rot. Bonds6

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 71451318) has the molecular formula C21H16ClF3N4O and a molecular weight of 432.83 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID71451318
Molecular FormulaC21H16ClF3N4O
Molecular Weight432.83 g/mol
Exact Mass432.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)ccc1Cl
InChIInChI=1S/C21H16ClF3N4O/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
InChIKeyIEIRGUKKLCLATB-UHFFFAOYSA-N
XLogP5.92
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.92
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-{5-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}butyl)-1,8-naphthyridine
CID 71449523
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
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
6-[2-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine
CID 162722448
6-[2-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
CID 162722597
6-[2-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine
CID 168679620
2-(4-Chlorophenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71451317

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 71451318) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is FC(F)(F)c1cc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is IEIRGUKKLCLATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O/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-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 432.83 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).