5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C27H24FN7O — CID 59604058

IUPAC5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3cccc(CN4CCCCC4)c3)no2)c1-c1ccncc1
InChIInChI=1S/C27H24FN7O/c28-22-9-2-3-10-23(22)35-25(20-11-13-29-14-12-20)24(31-33-35)27-30-26(32-36-27)21-8-6-7-19(17-21)18-34-15-4-1-5-16-34/h2-3,6-14,17H,1,4-5,15-16,18H2
InChIKeyGZQKDWHRHSDXLX-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.17
Rot. Bonds6

About 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 59604058) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID59604058
Molecular FormulaC27H24FN7O
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3cccc(CN4CCCCC4)c3)no2)c1-c1ccncc1
InChIInChI=1S/C27H24FN7O/c28-22-9-2-3-10-23(22)35-25(20-11-13-29-14-12-20)24(31-33-35)27-30-26(32-36-27)21-8-6-7-19(17-21)18-34-15-4-1-5-16-34/h2-3,6-14,17H,1,4-5,15-16,18H2
InChIKeyGZQKDWHRHSDXLX-UHFFFAOYSA-N
XLogP5.17
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 59604058) is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is Fc1ccccc1-n1nnc(-c2nc(-c3cccc(CN4CCCCC4)c3)no2)c1-c1ccncc1.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GZQKDWHRHSDXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O/c28-22-9-2-3-10-23(22)35-25(20-11-13-29-14-12-20)24(31-33-35)27-30-26(32-36-27)21-8-6-7-19(17-21)18-34-15-4-1-5-16-34/h2-3,6-14,17H,1,4-5,15-16,18H2.
What are the key properties of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 481.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).