3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole

C17H11F3N6O2 — CID 155265591

IUPAC3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(Cc3noc(-c4ccnc(C(F)(F)F)c4)n3)nc2)n1
InChIInChI=1S/C17H11F3N6O2/c1-9-23-16(27-25-9)11-2-3-12(22-8-11)7-14-24-15(28-26-14)10-4-5-21-13(6-10)17(18,19)20/h2-6,8H,7H2,1H3
InChIKeySMUMJDGDRRMEHN-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.49
Rot. Bonds4

About 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole

3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 155265591) has the molecular formula C17H11F3N6O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID155265591
Molecular FormulaC17H11F3N6O2
Molecular Weight388.31 g/mol
Exact Mass388.09
IUPAC Name3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(Cc3noc(-c4ccnc(C(F)(F)F)c4)n3)nc2)n1
InChIInChI=1S/C17H11F3N6O2/c1-9-23-16(27-25-9)11-2-3-12(22-8-11)7-14-24-15(28-26-14)10-4-5-21-13(6-10)17(18,19)20/h2-6,8H,7H2,1H3
InChIKeySMUMJDGDRRMEHN-UHFFFAOYSA-N
XLogP3.49
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole (CID 155265591) is 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole is Cc1noc(-c2ccc(Cc3noc(-c4ccnc(C(F)(F)F)c4)n3)nc2)n1.
What is the InChIKey of 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is SMUMJDGDRRMEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O2/c1-9-23-16(27-25-9)11-2-3-12(22-8-11)7-14-24-15(28-26-14)10-4-5-21-13(6-10)17(18,19)20/h2-6,8H,7H2,1H3.
What are the key properties of 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole?
3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 388.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-[[5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]methyl]-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155265591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).