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

C21H21FN4O2 — CID 53039376

IUPAC2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCC2c2nc(-c3cccc(F)c3)no2)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-7-9-15(10-8-14)13-23-21(27)26-11-3-6-18(26)20-24-19(25-28-20)16-4-2-5-17(22)12-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)
InChIKeyFSSGQFMIZCYMHE-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.23
Rot. Bonds4

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

2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 53039376) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID53039376
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCC2c2nc(-c3cccc(F)c3)no2)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-7-9-15(10-8-14)13-23-21(27)26-11-3-6-18(26)20-24-19(25-28-20)16-4-2-5-17(22)12-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)
InChIKeyFSSGQFMIZCYMHE-UHFFFAOYSA-N
XLogP4.23
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide (CID 53039376) is 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide is Cc1ccc(CNC(=O)N2CCCC2c2nc(-c3cccc(F)c3)no2)cc1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is FSSGQFMIZCYMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-7-9-15(10-8-14)13-23-21(27)26-11-3-6-18(26)20-24-19(25-28-20)16-4-2-5-17(22)12-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27).
What are the key properties of 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide?
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53039376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).