(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C24H35FN4O3 — CID 125156885

IUPAC(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCC(C)[C@H]1CN(C)CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C24H35FN4O3/c1-17(2)20-16-27(5)11-13-28(20)21(30)14-24(18-8-6-7-9-19(18)25)15-22(31)29(23(24)32)12-10-26(3)4/h6-9,17,20H,10-16H2,1-5H3/t20-,24+/m1/s1
InChIKeyLCEDPVRUAAAWPE-YKSBVNFPSA-N
MW446.57 g/mol
LogP1.57
Rot. Bonds7

About (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 125156885) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID125156885
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Name(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCC(C)[C@H]1CN(C)CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C24H35FN4O3/c1-17(2)20-16-27(5)11-13-28(20)21(30)14-24(18-8-6-7-9-19(18)25)15-22(31)29(23(24)32)12-10-26(3)4/h6-9,17,20H,10-16H2,1-5H3/t20-,24+/m1/s1
InChIKeyLCEDPVRUAAAWPE-YKSBVNFPSA-N
XLogP1.57
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.57
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

(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
(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
2-[(3R)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]acetamide
CID 42437443
2-[(3R)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42406114
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45182791
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 125162557
1-cyclopropyl-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 45183267
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45196749
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45192795
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42380137
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 126464368

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 125156885) is (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is CC(C)[C@H]1CN(C)CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O.
What is the InChIKey of (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is LCEDPVRUAAAWPE-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-17(2)20-16-27(5)11-13-28(20)21(30)14-24(18-8-6-7-9-19(18)25)15-22(31)29(23(24)32)12-10-26(3)4/h6-9,17,20H,10-16H2,1-5H3/t20-,24+/m1/s1.
What are the key properties of (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 446.57 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 125156885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).