1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide

C21H21F2N3O2 — CID 120881868

IUPAC1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc4c(c3F)CCNC4)CC2=O)c(F)c1
InChIInChI=1S/C21H21F2N3O2/c1-12-2-5-18(16(22)8-12)26-11-14(9-19(26)27)21(28)25-17-4-3-13-10-24-7-6-15(13)20(17)23/h2-5,8,14,24H,6-7,9-11H2,1H3,(H,25,28)
InChIKeyRAYWBVJJBQKSLO-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.91
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide

1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 120881868) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID120881868
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc4c(c3F)CCNC4)CC2=O)c(F)c1
InChIInChI=1S/C21H21F2N3O2/c1-12-2-5-18(16(22)8-12)26-11-14(9-19(26)27)21(28)25-17-4-3-13-10-24-7-6-15(13)20(17)23/h2-5,8,14,24H,6-7,9-11H2,1H3,(H,25,28)
InChIKeyRAYWBVJJBQKSLO-UHFFFAOYSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 120881530
1-(2-ethoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120884012
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120883185
1-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120881653
1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120882525
N-(2,5-dichlorophenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46686200
1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120883738
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylpiperidine-4-carboxamide
CID 120882858
(3R)-1-(2-fluoro-4-methylphenyl)-N-(4-hydroxy-2-propan-2-yloxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100642673
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclopentanecarboxamide
CID 120883420
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55604531

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 120881868) is 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3F)CCNC4)CC2=O)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RAYWBVJJBQKSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-12-2-5-18(16(22)8-12)26-11-14(9-19(26)27)21(28)25-17-4-3-13-10-24-7-6-15(13)20(17)23/h2-5,8,14,24H,6-7,9-11H2,1H3,(H,25,28).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 120881868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).