[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone

C21H20F2N4O2 — CID 53039347

IUPAC[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-26(2)15-8-5-13(6-9-15)21(28)27-11-3-4-18(27)20-24-19(25-29-20)16-10-7-14(22)12-17(16)23/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyJZDQZSLYVJPNAG-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.06
Rot. Bonds4

About [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone

[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 53039347) 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]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID53039347
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-26(2)15-8-5-13(6-9-15)21(28)27-11-3-4-18(27)20-24-19(25-29-20)16-10-7-14(22)12-17(16)23/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyJZDQZSLYVJPNAG-UHFFFAOYSA-N
XLogP4.06
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 95057670
cyclopentyl-[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057646
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 95058070
[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 95057633
[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 53039340
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 53039533
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 53039526
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 95058074
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 95058066
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 95058016
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethylphenyl)pyrrolidine-1-carboxamide
CID 95057996

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 53039347) is [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1.
What is the InChIKey of [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is JZDQZSLYVJPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-26(2)15-8-5-13(6-9-15)21(28)27-11-3-4-18(27)20-24-19(25-29-20)16-10-7-14(22)12-17(16)23/h5-10,12,18H,3-4,11H2,1-2H3.
What are the key properties of [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 398.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 53039347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).