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

C20H19ClFN3O2 — CID 22431762

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C20H19ClFN3O2/c1-2-16(10-13-6-4-3-5-7-13)23-19(26)20-25-24-18(27-20)11-14-8-9-15(22)12-17(14)21/h3-9,12,16H,2,10-11H2,1H3,(H,23,26)
InChIKeyKIRKHEAHHUDHGV-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.20
Rot. Bonds7

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

5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431762) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431762
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C20H19ClFN3O2/c1-2-16(10-13-6-4-3-5-7-13)23-19(26)20-25-24-18(27-20)11-14-8-9-15(22)12-17(14)21/h3-9,12,16H,2,10-11H2,1H3,(H,23,26)
InChIKeyKIRKHEAHHUDHGV-UHFFFAOYSA-N
XLogP4.20
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide (CID 22431762) is 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide is CCC(Cc1ccccc1)NC(=O)c1nnc(Cc2ccc(F)cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KIRKHEAHHUDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-2-16(10-13-6-4-3-5-7-13)23-19(26)20-25-24-18(27-20)11-14-8-9-15(22)12-17(14)21/h3-9,12,16H,2,10-11H2,1H3,(H,23,26).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 387.84 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-N-(1-phenylbutan-2-yl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).