N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid

C17H15F3N4O3 — CID 68720359

IUPACN,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cccc(-c2nnc(-c3cccnc3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4O.C2HF3O2/c1-19(2)13-7-3-5-11(9-13)14-17-18-15(20-14)12-6-4-8-16-10-12;3-2(4,5)1(6)7/h3-10H,1-2H3;(H,6,7)
InChIKeyZOPIUUAQFHWDGD-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.50
Rot. Bonds3

About N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid

N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 68720359) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID68720359
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC NameN,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cccc(-c2nnc(-c3cccnc3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4O.C2HF3O2/c1-19(2)13-7-3-5-11(9-13)14-17-18-15(20-14)12-6-4-8-16-10-12;3-2(4,5)1(6)7/h3-10H,1-2H3;(H,6,7)
InChIKeyZOPIUUAQFHWDGD-UHFFFAOYSA-N
XLogP3.50
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid (CID 68720359) is N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid is CN(C)c1cccc(-c2nnc(-c3cccnc3)o2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is ZOPIUUAQFHWDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.C2HF3O2/c1-19(2)13-7-3-5-11(9-13)14-17-18-15(20-14)12-6-4-8-16-10-12;3-2(4,5)1(6)7/h3-10H,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 380.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68720359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).