5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C22H15F5N4O — CID 23644865

IUPAC5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CCc2ncccc2-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)cc1F
InChIInChI=1S/C22H15F5N4O/c23-17-8-6-13(11-18(17)24)7-9-19-16(5-2-10-28-19)20-30-31-21(32-20)29-15-4-1-3-14(12-15)22(25,26)27/h1-6,8,10-12H,7,9H2,(H,29,31)
InChIKeyFPGOIPSDOHTGRC-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.96
Rot. Bonds6

About 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644865) has the molecular formula C22H15F5N4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644865
Molecular FormulaC22H15F5N4O
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CCc2ncccc2-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)cc1F
InChIInChI=1S/C22H15F5N4O/c23-17-8-6-13(11-18(17)24)7-9-19-16(5-2-10-28-19)20-30-31-21(32-20)29-15-4-1-3-14(12-15)22(25,26)27/h1-6,8,10-12H,7,9H2,(H,29,31)
InChIKeyFPGOIPSDOHTGRC-UHFFFAOYSA-N
XLogP5.96
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644865) is 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is Fc1ccc(CCc2ncccc2-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)cc1F.
What is the InChIKey of 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is FPGOIPSDOHTGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O/c23-17-8-6-13(11-18(17)24)7-9-19-16(5-2-10-28-19)20-30-31-21(32-20)29-15-4-1-3-14(12-15)22(25,26)27/h1-6,8,10-12H,7,9H2,(H,29,31).
What are the key properties of 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 446.38 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,4-difluorophenyl)ethyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).