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

C19H19F3N4O3 — CID 69242057

IUPACN,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O.C2HF3O2/c1-3-21(4-2)15-9-7-13(8-10-15)16-19-20-17(22-16)14-6-5-11-18-12-14;3-2(4,5)1(6)7/h5-12H,3-4H2,1-2H3;(H,6,7)
InChIKeyQTZHEFVGHUEKLZ-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.28
Rot. Bonds5

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

N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 69242057) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID69242057
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC NameN,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O.C2HF3O2/c1-3-21(4-2)15-9-7-13(8-10-15)16-19-20-17(22-16)14-6-5-11-18-12-14;3-2(4,5)1(6)7/h5-12H,3-4H2,1-2H3;(H,6,7)
InChIKeyQTZHEFVGHUEKLZ-UHFFFAOYSA-N
XLogP4.28
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid (CID 69242057) is N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is QTZHEFVGHUEKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.C2HF3O2/c1-3-21(4-2)15-9-7-13(8-10-15)16-19-20-17(22-16)14-6-5-11-18-12-14;3-2(4,5)1(6)7/h5-12H,3-4H2,1-2H3;(H,6,7).
What are the key properties of N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 408.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69242057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).