1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

C15H9BrF3N3O2 — CID 39040407

IUPAC1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C15H9BrF3N3O2/c16-11-6-2-1-4-9(11)13-21-20-12(24-13)8-22-7-3-5-10(14(22)23)15(17,18)19/h1-7H,8H2
InChIKeyYQSAZMPVBWCDHI-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.73
Rot. Bonds3

About 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 39040407) has the molecular formula C15H9BrF3N3O2 and a molecular weight of 400.15 g/mol. Its IUPAC name is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID39040407
Molecular FormulaC15H9BrF3N3O2
Molecular Weight400.15 g/mol
Exact Mass398.98
IUPAC Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C15H9BrF3N3O2/c16-11-6-2-1-4-9(11)13-21-20-12(24-13)8-22-7-3-5-10(14(22)23)15(17,18)19/h1-7H,8H2
InChIKeyYQSAZMPVBWCDHI-UHFFFAOYSA-N
XLogP3.73
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 39040407) is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is O=c1c(C(F)(F)F)cccn1Cc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is YQSAZMPVBWCDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O2/c16-11-6-2-1-4-9(11)13-21-20-12(24-13)8-22-7-3-5-10(14(22)23)15(17,18)19/h1-7H,8H2.
What are the key properties of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 400.15 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 39040407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).