5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione

C20H27FN4O4 — CID 121437714

IUPAC5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCOCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1
InChIInChI=1S/C20H27FN4O4/c1-13-11-24(7-8-25(13)16-6-4-5-15(21)9-16)17(26)14(12-29-3)10-20(2)18(27)22-19(28)23-20/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H2,22,23,27,28)/t13-,14?,20?/m0/s1
InChIKeyAAKSWBJXMCVFFK-LTQQYIGLSA-N
MW406.46 g/mol
LogP1.11
Rot. Bonds6

About 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione

5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437714) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121437714
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCOCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1
InChIInChI=1S/C20H27FN4O4/c1-13-11-24(7-8-25(13)16-6-4-5-15(21)9-16)17(26)14(12-29-3)10-20(2)18(27)22-19(28)23-20/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H2,22,23,27,28)/t13-,14?,20?/m0/s1
InChIKeyAAKSWBJXMCVFFK-LTQQYIGLSA-N
XLogP1.11
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437714) is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1.
What is the InChIKey of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is AAKSWBJXMCVFFK-LTQQYIGLSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-13-11-24(7-8-25(13)16-6-4-5-15(21)9-16)17(26)14(12-29-3)10-20(2)18(27)22-19(28)23-20/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H2,22,23,27,28)/t13-,14?,20?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 406.46 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).