3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine

C18H18F2N4O — CID 11313938

IUPAC3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cc2)n1
InChIInChI=1S/C18H18F2N4O/c1-11(2)18(19,20)13-8-6-12(7-9-13)17-23-16(24-25-17)14-5-4-10-22-15(14)21-3/h4-11H,1-3H3,(H,21,22)
InChIKeyGQPFVELTUGVJFM-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.59
Rot. Bonds5

About 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine

3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine (PubChem CID 11313938) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
PubChem CID11313938
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cc2)n1
InChIInChI=1S/C18H18F2N4O/c1-11(2)18(19,20)13-8-6-12(7-9-13)17-23-16(24-25-17)14-5-4-10-22-15(14)21-3/h4-11H,1-3H3,(H,21,22)
InChIKeyGQPFVELTUGVJFM-UHFFFAOYSA-N
XLogP4.59
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
The IUPAC name of 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine (CID 11313938) is 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine is CNc1ncccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cc2)n1.
What is the InChIKey of 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
The InChIKey is GQPFVELTUGVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-11(2)18(19,20)13-8-6-12(7-9-13)17-23-16(24-25-17)14-5-4-10-22-15(14)21-3/h4-11H,1-3H3,(H,21,22).
What are the key properties of 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine has a molecular weight of 344.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 11313938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).