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

C21H15F3N4O — CID 11349989

IUPACN-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCNc1ncccc1-c1noc(-c2ccc(-c3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C21H15F3N4O/c1-25-18-16(6-4-12-26-18)19-27-20(29-28-19)14-10-8-13(9-11-14)15-5-2-3-7-17(15)21(22,23)24/h2-12H,1H3,(H,25,26)
InChIKeyHHPFBKVJRNRYQD-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.53
Rot. Bonds4

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

N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (PubChem CID 11349989) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
PubChem CID11349989
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCNc1ncccc1-c1noc(-c2ccc(-c3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C21H15F3N4O/c1-25-18-16(6-4-12-26-18)19-27-20(29-28-19)14-10-8-13(9-11-14)15-5-2-3-7-17(15)21(22,23)24/h2-12H,1H3,(H,25,26)
InChIKeyHHPFBKVJRNRYQD-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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Related Compounds

5-Naphthalen-1-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 757874
2-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763882
4-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763855
2-(5-o-Tolyl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 700561
2-(5-Biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 838877
4-[5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 867088
5-Naphthalen-2-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 926663
N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11363856
5-(3,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 888298
5-(2,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 925365
4-{5-[2-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 1486742
5-(2-Fluorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2876920

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The IUPAC name of N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (CID 11349989) is N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.
What is the SMILES notation for N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The canonical SMILES for N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is CNc1ncccc1-c1noc(-c2ccc(-c3ccccc3C(F)(F)F)cc2)n1.
What is the InChIKey of N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The InChIKey is HHPFBKVJRNRYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-25-18-16(6-4-12-26-18)19-27-20(29-28-19)14-10-8-13(9-11-14)15-5-2-3-7-17(15)21(22,23)24/h2-12H,1H3,(H,25,26).
What are the key properties of N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
N-methyl-3-[5-[4-[2-(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-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 11349989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).