N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

C21H17F6N3O — CID 2804150

IUPACN-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Cc1nc(C=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C21H17F6N3O/c1-30(12-14-5-3-2-4-6-14)13-19-28-18(29-31-19)8-7-15-9-16(20(22,23)24)11-17(10-15)21(25,26)27/h2-11H,12-13H2,1H3
InChIKeyJFKQFVYQODNXKT-UHFFFAOYSA-N
MW441.38 g/mol
LogP5.91
Rot. Bonds6

About N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine (PubChem CID 2804150) has the molecular formula C21H17F6N3O and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
PubChem CID2804150
Molecular FormulaC21H17F6N3O
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC NameN-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Cc1nc(C=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C21H17F6N3O/c1-30(12-14-5-3-2-4-6-14)13-19-28-18(29-31-19)8-7-15-9-16(20(22,23)24)11-17(10-15)21(25,26)27/h2-11H,12-13H2,1H3
InChIKeyJFKQFVYQODNXKT-UHFFFAOYSA-N
XLogP5.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The IUPAC name of N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine (CID 2804150) is N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine is CN(Cc1ccccc1)Cc1nc(C=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1.
What is the InChIKey of N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The InChIKey is JFKQFVYQODNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O/c1-30(12-14-5-3-2-4-6-14)13-19-28-18(29-31-19)8-7-15-9-16(20(22,23)24)11-17(10-15)21(25,26)27/h2-11H,12-13H2,1H3.
What are the key properties of N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine has a molecular weight of 441.38 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 2804150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).