3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one

C16H11ClF3N3O4 — CID 2727165

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cccc(OC)c1-c1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1
InChIInChI=1S/C16H11ClF3N3O4/c1-25-10-4-3-5-11(26-2)12(10)14-22-23(15(24)27-14)13-9(17)6-8(7-21-13)16(18,19)20/h3-7H,1-2H3
InChIKeyLNSCIUBECRZVBP-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.58
Rot. Bonds4

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 2727165) has the molecular formula C16H11ClF3N3O4 and a molecular weight of 401.73 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID2727165
Molecular FormulaC16H11ClF3N3O4
Molecular Weight401.73 g/mol
Exact Mass401.04
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cccc(OC)c1-c1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1
InChIInChI=1S/C16H11ClF3N3O4/c1-25-10-4-3-5-11(26-2)12(10)14-22-23(15(24)27-14)13-9(17)6-8(7-21-13)16(18,19)20/h3-7H,1-2H3
InChIKeyLNSCIUBECRZVBP-UHFFFAOYSA-N
XLogP3.58
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one (CID 2727165) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one is COc1cccc(OC)c1-c1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is LNSCIUBECRZVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O4/c1-25-10-4-3-5-11(26-2)12(10)14-22-23(15(24)27-14)13-9(17)6-8(7-21-13)16(18,19)20/h3-7H,1-2H3.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 401.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 2727165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).