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

C21H20F2N4O2 — CID 53039547

IUPAC2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C21H20F2N4O2/c22-15-8-9-16(17(23)13-15)19-25-20(29-26-19)18-7-4-12-27(18)21(28)24-11-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,24,28)
InChIKeyVSBHNFJYTODRCB-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.10
Rot. Bonds5

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

2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide (PubChem CID 53039547) 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-(2-phenylethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
PubChem CID53039547
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C21H20F2N4O2/c22-15-8-9-16(17(23)13-15)19-25-20(29-26-19)18-7-4-12-27(18)21(28)24-11-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,24,28)
InChIKeyVSBHNFJYTODRCB-UHFFFAOYSA-N
XLogP4.10
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.10
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-(2-phenylethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide (CID 53039547) is 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide is O=C(NCCc1ccccc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide?
The InChIKey is VSBHNFJYTODRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-15-8-9-16(17(23)13-15)19-25-20(29-26-19)18-7-4-12-27(18)21(28)24-11-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,24,28).
What are the key properties of 2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide?
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 4.10, 5 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-(2-phenylethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 53039547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).