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

C16H11ClF3N3O2 — CID 71881599

IUPAC1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(Cl)cc(C(F)(F)F)cn1Cc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C16H11ClF3N3O2/c17-12-7-11(16(18,19)20)8-23(15(12)24)9-14-22-21-13(25-14)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2
InChIKeyARQWSAPXBXDNPF-UHFFFAOYSA-N
MW369.73 g/mol
LogP3.54
Rot. Bonds4

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

1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 71881599) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
PubChem CID71881599
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(Cl)cc(C(F)(F)F)cn1Cc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C16H11ClF3N3O2/c17-12-7-11(16(18,19)20)8-23(15(12)24)9-14-22-21-13(25-14)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2
InChIKeyARQWSAPXBXDNPF-UHFFFAOYSA-N
XLogP3.54
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one (CID 71881599) is 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one is O=c1c(Cl)cc(C(F)(F)F)cn1Cc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ARQWSAPXBXDNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c17-12-7-11(16(18,19)20)8-23(15(12)24)9-14-22-21-13(25-14)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2.
What are the key properties of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 369.73 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 71881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).