(3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione

C20H21FN2O4 — CID 41390458

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N(C)Cc3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C20H21FN2O4/c1-22(12-13-4-6-14(21)7-5-13)17-11-19(24)23(20(17)25)16-9-8-15(26-2)10-18(16)27-3/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1
InChIKeyVJBPHMUWPJNTLI-KRWDZBQOSA-N
MW372.40 g/mol
LogP2.61
Rot. Bonds6

About (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione

(3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione (PubChem CID 41390458) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
PubChem CID41390458
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N(C)Cc3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C20H21FN2O4/c1-22(12-13-4-6-14(21)7-5-13)17-11-19(24)23(20(17)25)16-9-8-15(26-2)10-18(16)27-3/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1
InChIKeyVJBPHMUWPJNTLI-KRWDZBQOSA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[benzyl(methyl)amino]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 754275
3-[(4-methoxyphenyl)methyl-methylamino]-1-naphthalen-2-ylpyrrolidine-2,5-dione
CID 42945423
1-(2,6-dimethylphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
CID 24614711
(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione
CID 41390628
1-(4-fluorophenyl)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-2,5-dione
CID 2927789
(3R)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)pyrrolidine-2,5-dione
CID 51860142
2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43827010
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
CID 4637024
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445
(E)-4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 1042400

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione (CID 41390458) is (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N(C)Cc3ccc(F)cc3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione?
The InChIKey is VJBPHMUWPJNTLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-22(12-13-4-6-14(21)7-5-13)17-11-19(24)23(20(17)25)16-9-8-15(26-2)10-18(16)27-3/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione has a molecular weight of 372.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 41390458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).