5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide

C16H12ClFN4O2 — CID 22432286

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1cccnc1)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C16H12ClFN4O2/c17-13-7-12(18)4-3-11(13)6-14-21-22-16(24-14)15(23)20-9-10-2-1-5-19-8-10/h1-5,7-8H,6,9H2,(H,20,23)
InChIKeyVNKTYXDBDPBOSR-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.78
Rot. Bonds5

About 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide

5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22432286) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID22432286
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1cccnc1)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C16H12ClFN4O2/c17-13-7-12(18)4-3-11(13)6-14-21-22-16(24-14)15(23)20-9-10-2-1-5-19-8-10/h1-5,7-8H,6,9H2,(H,20,23)
InChIKeyVNKTYXDBDPBOSR-UHFFFAOYSA-N
XLogP2.78
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide (CID 22432286) is 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1cccnc1)c1nnc(Cc2ccc(F)cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is VNKTYXDBDPBOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c17-13-7-12(18)4-3-11(13)6-14-21-22-16(24-14)15(23)20-9-10-2-1-5-19-8-10/h1-5,7-8H,6,9H2,(H,20,23).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 346.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22432286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).