N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide

C20H20FN3O3 — CID 90692035

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C1CN(CCc2ccncc2)C(=O)C1=O
InChIInChI=1S/C20H20FN3O3/c1-23(12-15-2-4-16(21)5-3-15)19(26)17-13-24(20(27)18(17)25)11-8-14-6-9-22-10-7-14/h2-7,9-10,17H,8,11-13H2,1H3
InChIKeyNMWMMBKRLSFLSV-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.45
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide

N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 90692035) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
PubChem CID90692035
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C1CN(CCc2ccncc2)C(=O)C1=O
InChIInChI=1S/C20H20FN3O3/c1-23(12-15-2-4-16(21)5-3-15)19(26)17-13-24(20(27)18(17)25)11-8-14-6-9-22-10-7-14/h2-7,9-10,17H,8,11-13H2,1H3
InChIKeyNMWMMBKRLSFLSV-UHFFFAOYSA-N
XLogP1.45
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide (CID 90692035) is N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide is CN(Cc1ccc(F)cc1)C(=O)C1CN(CCc2ccncc2)C(=O)C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is NMWMMBKRLSFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-23(12-15-2-4-16(21)5-3-15)19(26)17-13-24(20(27)18(17)25)11-8-14-6-9-22-10-7-14/h2-7,9-10,17H,8,11-13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90692035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).