N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C13H11F4N3O4 — CID 60528597

IUPACN-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H11F4N3O4/c14-9-2-1-8(20(23)24)4-10(9)18-12(22)7-3-11(21)19(5-7)6-13(15,16)17/h1-2,4,7H,3,5-6H2,(H,18,22)
InChIKeyJUKOAWNBHAKIJC-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.08
Rot. Bonds4

About N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 60528597) has the molecular formula C13H11F4N3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID60528597
Molecular FormulaC13H11F4N3O4
Molecular Weight349.24 g/mol
Exact Mass349.07
IUPAC NameN-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H11F4N3O4/c14-9-2-1-8(20(23)24)4-10(9)18-12(22)7-3-11(21)19(5-7)6-13(15,16)17/h1-2,4,7H,3,5-6H2,(H,18,22)
InChIKeyJUKOAWNBHAKIJC-UHFFFAOYSA-N
XLogP2.08
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956776
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
(3R)-N-(2-fluoro-5-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40741507
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772
1-benzyl-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17478737
(3R)-N-[(2,5-difluorophenyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 124537618
methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55605186
N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60528238
N-[2-(ethylaminomethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119440503
(3S)-N-(1H-indol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95625398
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
(3R)-1-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964228

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 60528597) is N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is JUKOAWNBHAKIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O4/c14-9-2-1-8(20(23)24)4-10(9)18-12(22)7-3-11(21)19(5-7)6-13(15,16)17/h1-2,4,7H,3,5-6H2,(H,18,22).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 349.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 60528597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).