(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione

C28H35FN4O3 — CID 125160319

IUPAC(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)c1C
InChIInChI=1S/C28H35FN4O3/c1-20-7-5-10-24(21(20)2)31-12-14-32(15-13-31)25(34)18-28(22-8-6-9-23(29)17-22)19-26(35)33(27(28)36)16-11-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3/t28-/m1/s1
InChIKeyFUGLYWWZUBHIQI-MUUNZHRXSA-N
MW494.61 g/mol
LogP2.74
Rot. Bonds7

About (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione

(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 125160319) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID125160319
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)c1C
InChIInChI=1S/C28H35FN4O3/c1-20-7-5-10-24(21(20)2)31-12-14-32(15-13-31)25(34)18-28(22-8-6-9-23(29)17-22)19-26(35)33(27(28)36)16-11-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3/t28-/m1/s1
InChIKeyFUGLYWWZUBHIQI-MUUNZHRXSA-N
XLogP2.74
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.74
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)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42275647
(3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 42277059
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 125162557
N-[2-(diethylamino)ethyl]-2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 45198189
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42193124
(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 42369572
1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172329
(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 29084538
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756752
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 29153220
2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42343610
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione (CID 125160319) is (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione is Cc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)c1C.
What is the InChIKey of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is FUGLYWWZUBHIQI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-20-7-5-10-24(21(20)2)31-12-14-32(15-13-31)25(34)18-28(22-8-6-9-23(29)17-22)19-26(35)33(27(28)36)16-11-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3/t28-/m1/s1.
What are the key properties of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione?
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 494.61 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 125160319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).