1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C20H20FN3O5 — CID 42939894

IUPAC1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC(O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1F
InChIInChI=1S/C20H20FN3O5/c1-12-2-5-16(9-17(12)21)23-11-14(8-19(23)26)20(27)22-10-18(25)13-3-6-15(7-4-13)24(28)29/h2-7,9,14,18,25H,8,10-11H2,1H3,(H,22,27)
InChIKeyVKRHTOIYMKUYQZ-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.25
Rot. Bonds6

About 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 42939894) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID42939894
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC(O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1F
InChIInChI=1S/C20H20FN3O5/c1-12-2-5-16(9-17(12)21)23-11-14(8-19(23)26)20(27)22-10-18(25)13-3-6-15(7-4-13)24(28)29/h2-7,9,14,18,25H,8,10-11H2,1H3,(H,22,27)
InChIKeyVKRHTOIYMKUYQZ-UHFFFAOYSA-N
XLogP2.25
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-1-(3,4-dimethylphenyl)-N-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-5-oxopyrrolidine-3-carboxamide
CID 97040678
1-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 18157395
(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038590
1-(4-fluoro-3-methylphenyl)-N-(2-hydroxypentyl)-5-oxopyrrolidine-3-carboxamide
CID 110021602
(3S)-1-(3,4-dimethylphenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038592
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
(3R)-1-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964228
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
1-(4-fluoro-3-methylphenyl)-N-(4-hydroxy-2-methylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 110021375
(3R)-N-benzyl-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056074
methyl 4-[2-[[(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoate
CID 36773852
(3S)-N-(2,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 33398015

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 42939894) is 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCC(O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VKRHTOIYMKUYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-12-2-5-16(9-17(12)21)23-11-14(8-19(23)26)20(27)22-10-18(25)13-3-6-15(7-4-13)24(28)29/h2-7,9,14,18,25H,8,10-11H2,1H3,(H,22,27).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42939894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).