N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine

C21H15F3N4O — CID 11773836

IUPACN-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCNc1ncccc1-c1noc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H15F3N4O/c1-25-18-17(6-3-11-26-18)19-27-20(29-28-19)14-9-7-13(8-10-14)15-4-2-5-16(12-15)21(22,23)24/h2-12H,1H3,(H,25,26)
InChIKeyHZQICPMWIWWDHA-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.53
Rot. Bonds4

About N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine

N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (PubChem CID 11773836) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
PubChem CID11773836
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCNc1ncccc1-c1noc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H15F3N4O/c1-25-18-17(6-3-11-26-18)19-27-20(29-28-19)14-9-7-13(8-10-14)15-4-2-5-16(12-15)21(22,23)24/h2-12H,1H3,(H,25,26)
InChIKeyHZQICPMWIWWDHA-UHFFFAOYSA-N
XLogP5.53
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The IUPAC name of N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (CID 11773836) is N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.
What is the SMILES notation for N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The canonical SMILES for N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is CNc1ncccc1-c1noc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The InChIKey is HZQICPMWIWWDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-25-18-17(6-3-11-26-18)19-27-20(29-28-19)14-9-7-13(8-10-14)15-4-2-5-16(12-15)21(22,23)24/h2-12H,1H3,(H,25,26).
What are the key properties of N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine has a molecular weight of 396.37 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 11773836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).