2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

C23H18F3N3O3 — CID 68720518

IUPAC2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCc2ccccc2-c2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C21H17N3O.C2HF3O2/c1-2-7-16(8-3-1)12-13-17-9-4-5-11-19(17)21-24-23-20(25-21)18-10-6-14-22-15-18;3-2(4,5)1(6)7/h1-11,14-15H,12-13H2;(H,6,7)
InChIKeyRCMUGOQHLOBXSG-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68720518) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68720518
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCc2ccccc2-c2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C21H17N3O.C2HF3O2/c1-2-7-16(8-3-1)12-13-17-9-4-5-11-19(17)21-24-23-20(25-21)18-10-6-14-22-15-18;3-2(4,5)1(6)7/h1-11,14-15H,12-13H2;(H,6,7)
InChIKeyRCMUGOQHLOBXSG-UHFFFAOYSA-N
XLogP5.22
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 68718408
2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 69244109
N,N-diethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
CID 69242057
N,N-dimethyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
CID 68720359
2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 68719050
4-(4-phenylphenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 58316530
2-[2-(4-fluorobutyl)phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 70310265
N-(2-phenylethyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7404095
2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 50848268
N-methyl-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline
CID 14244613
2-phenoxy-N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 110318698
N-benzyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 758301

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68720518) is 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCc2ccccc2-c2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is RCMUGOQHLOBXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O.C2HF3O2/c1-2-7-16(8-3-1)12-13-17-9-4-5-11-19(17)21-24-23-20(25-21)18-10-6-14-22-15-18;3-2(4,5)1(6)7/h1-11,14-15H,12-13H2;(H,6,7).
What are the key properties of 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethyl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68720518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).