5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide

C13H13ClFN3O3 — CID 2036928

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCO)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C13H13ClFN3O3/c14-9-3-1-4-10(15)8(9)7-11-17-18-13(21-11)12(20)16-5-2-6-19/h1,3-4,19H,2,5-7H2,(H,16,20)
InChIKeyZWJXSYPSJSWJIC-UHFFFAOYSA-N
MW313.72 g/mol
LogP1.57
Rot. Bonds6

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 2036928) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID2036928
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCO)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C13H13ClFN3O3/c14-9-3-1-4-10(15)8(9)7-11-17-18-13(21-11)12(20)16-5-2-6-19/h1,3-4,19H,2,5-7H2,(H,16,20)
InChIKeyZWJXSYPSJSWJIC-UHFFFAOYSA-N
XLogP1.57
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide (CID 2036928) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide is O=C(NCCCO)c1nnc(Cc2c(F)cccc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is ZWJXSYPSJSWJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c14-9-3-1-4-10(15)8(9)7-11-17-18-13(21-11)12(20)16-5-2-6-19/h1,3-4,19H,2,5-7H2,(H,16,20).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 313.72 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 2036928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).