5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione

C23H26FN5O3 — CID 121437650

IUPAC5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione
SMILESCc1ccc(C2(CCC(=O)N3CCN(c4cccc(F)c4)[C@@H](C)C3)NC(=O)NC2=O)cn1
InChIInChI=1S/C23H26FN5O3/c1-15-6-7-17(13-25-15)23(21(31)26-22(32)27-23)9-8-20(30)28-10-11-29(16(2)14-28)19-5-3-4-18(24)12-19/h3-7,12-13,16H,8-11,14H2,1-2H3,(H2,26,27,31,32)/t16-,23?/m0/s1
InChIKeyZKMBMHVMJIOBIH-GZWBLTSWSA-N
MW439.49 g/mol
LogP2.08
Rot. Bonds5

About 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione

5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione (PubChem CID 121437650) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione
PubChem CID121437650
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione
SMILESCc1ccc(C2(CCC(=O)N3CCN(c4cccc(F)c4)[C@@H](C)C3)NC(=O)NC2=O)cn1
InChIInChI=1S/C23H26FN5O3/c1-15-6-7-17(13-25-15)23(21(31)26-22(32)27-23)9-8-20(30)28-10-11-29(16(2)14-28)19-5-3-4-18(24)12-19/h3-7,12-13,16H,8-11,14H2,1-2H3,(H2,26,27,31,32)/t16-,23?/m0/s1
InChIKeyZKMBMHVMJIOBIH-GZWBLTSWSA-N
XLogP2.08
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione (CID 121437650) is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione is Cc1ccc(C2(CCC(=O)N3CCN(c4cccc(F)c4)[C@@H](C)C3)NC(=O)NC2=O)cn1.
What is the InChIKey of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
The InChIKey is ZKMBMHVMJIOBIH-GZWBLTSWSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-15-6-7-17(13-25-15)23(21(31)26-22(32)27-23)9-8-20(30)28-10-11-29(16(2)14-28)19-5-3-4-18(24)12-19/h3-7,12-13,16H,8-11,14H2,1-2H3,(H2,26,27,31,32)/t16-,23?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione has a molecular weight of 439.49 g/mol, XLogP of 2.08, 5 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]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione is sourced from PubChem (CID 121437650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).