2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide

C21H20F2N4O2 — CID 53039544

IUPAC2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-13-4-6-14(7-5-13)12-24-21(28)27-10-2-3-18(27)20-25-19(26-29-20)16-9-8-15(22)11-17(16)23/h4-9,11,18H,2-3,10,12H2,1H3,(H,24,28)
InChIKeyKMURCIFTYLNCPT-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide

2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 53039544) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID53039544
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-13-4-6-14(7-5-13)12-24-21(28)27-10-2-3-18(27)20-25-19(26-29-20)16-9-8-15(22)11-17(16)23/h4-9,11,18H,2-3,10,12H2,1H3,(H,24,28)
InChIKeyKMURCIFTYLNCPT-UHFFFAOYSA-N
XLogP4.37
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide (CID 53039544) is 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide is Cc1ccc(CNC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is KMURCIFTYLNCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-13-4-6-14(7-5-13)12-24-21(28)27-10-2-3-18(27)20-25-19(26-29-20)16-9-8-15(22)11-17(16)23/h4-9,11,18H,2-3,10,12H2,1H3,(H,24,28).
What are the key properties of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53039544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).