5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione

C29H28F3N3O5 — CID 162557839

About 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione

5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione (PubChem CID 162557839) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione
• PubChem CID: 162557839
• Molecular Formula: C29H28F3N3O5
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.20
• IUPAC Name: 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)C(F)(F)F)ccc1Oc1cncc(CN2C(=O)NC(C)(c3ccc4c(c3)CCO4)C2=O)c1
• InChI: InChI=1S/C29H28F3N3O5/c1-3-4-18-12-20(25(36)29(30,31)32)5-7-24(18)40-22-11-17(14-33-15-22)16-35-26(37)28(2,34-27(35)38)21-6-8-23-19(13-21)9-10-39-23/h5-8,11-15,25,36H,3-4,9-10,16H2,1-2H3,(H,34,38)
• InChIKey: OGLYGRABKNVLBC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione (CID 162557839) is 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione is CCCc1cc(C(O)C(F)(F)F)ccc1Oc1cncc(CN2C(=O)NC(C)(c3ccc4c(c3)CCO4)C2=O)c1.

What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione?

The InChIKey is OGLYGRABKNVLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-3-4-18-12-20(25(36)29(30,31)32)5-7-24(18)40-22-11-17(14-33-15-22)16-35-26(37)28(2,34-27(35)38)21-6-8-23-19(13-21)9-10-39-23/h5-8,11-15,25,36H,3-4,9-10,16H2,1-2H3,(H,34,38).

What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione?

5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione has a molecular weight of 555.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-3-[[5-[2-propyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-3-pyridinyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162557839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).