5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione

C23H34FN3O2S — CID 45201774

IUPAC5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCSCCCN1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1
InChIInChI=1S/C23H34FN3O2S/c1-17(2)16-27-21(28)23(25-22(27)29,15-18-6-4-7-20(24)14-18)19-8-11-26(12-9-19)10-5-13-30-3/h4,6-7,14,17,19H,5,8-13,15-16H2,1-3H3,(H,25,29)
InChIKeyGEIATZWXLDREKB-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.78
Rot. Bonds9

About 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione

5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45201774) has the molecular formula C23H34FN3O2S and a molecular weight of 435.61 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID45201774
Molecular FormulaC23H34FN3O2S
Molecular Weight435.61 g/mol
Exact Mass435.24
IUPAC Name5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCSCCCN1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1
InChIInChI=1S/C23H34FN3O2S/c1-17(2)16-27-21(28)23(25-22(27)29,15-18-6-4-7-20(24)14-18)19-8-11-26(12-9-19)10-5-13-30-3/h4,6-7,14,17,19H,5,8-13,15-16H2,1-3H3,(H,25,29)
InChIKeyGEIATZWXLDREKB-UHFFFAOYSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45201774) is 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione is CSCCCN1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is GEIATZWXLDREKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O2S/c1-17(2)16-27-21(28)23(25-22(27)29,15-18-6-4-7-20(24)14-18)19-8-11-26(12-9-19)10-5-13-30-3/h4,6-7,14,17,19H,5,8-13,15-16H2,1-3H3,(H,25,29).
What are the key properties of 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione?
5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 435.61 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45201774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).