2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole

C16H9F6N3O — CID 139228893

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2cncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)o1
InChIInChI=1S/C16H9F6N3O/c1-8-24-25-14(26-8)11-2-10(6-23-7-11)9-3-12(15(17,18)19)5-13(4-9)16(20,21)22/h2-7H,1H3
InChIKeyLJKFXVYFCIYTGX-UHFFFAOYSA-N
MW373.26 g/mol
LogP5.14
Rot. Bonds2

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole

2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 139228893) has the molecular formula C16H9F6N3O and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole
PubChem CID139228893
Molecular FormulaC16H9F6N3O
Molecular Weight373.26 g/mol
Exact Mass373.06
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2cncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)o1
InChIInChI=1S/C16H9F6N3O/c1-8-24-25-14(26-8)11-2-10(6-23-7-11)9-3-12(15(17,18)19)5-13(4-9)16(20,21)22/h2-7H,1H3
InChIKeyLJKFXVYFCIYTGX-UHFFFAOYSA-N
XLogP5.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole (CID 139228893) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2cncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)o1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is LJKFXVYFCIYTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O/c1-8-24-25-14(26-8)11-2-10(6-23-7-11)9-3-12(15(17,18)19)5-13(4-9)16(20,21)22/h2-7H,1H3.
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole?
2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 373.26 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 139228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).