5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione

C27H30FN3O4 — CID 45183370

About 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione

5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45183370) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 45183370
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: COCCN1C(=O)NC(Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3ccccc3)CC2)C1=O
• InChI: InChI=1S/C27H30FN3O4/c1-35-17-16-31-25(33)27(29-26(31)34,19-21-8-5-9-23(28)18-21)22-12-14-30(15-13-22)24(32)11-10-20-6-3-2-4-7-20/h2-11,18,22H,12-17,19H2,1H3,(H,29,34)/b11-10+
• InChIKey: QSXKOERFOFMSOY-ZHACJKMWSA-N
• XLogP: 3.26
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 45183370) is 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione is COCCN1C(=O)NC(Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3ccccc3)CC2)C1=O.

What is the InChIKey of 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is QSXKOERFOFMSOY-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-35-17-16-31-25(33)27(29-26(31)34,19-21-8-5-9-23(28)18-21)22-12-14-30(15-13-22)24(32)11-10-20-6-3-2-4-7-20/h2-11,18,22H,12-17,19H2,1H3,(H,29,34)/b11-10+.

What are the key properties of 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 479.55 g/mol, XLogP of 3.26, 8 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-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45183370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).