3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide

C26H27F2N3O4S — CID 42824472

About 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide

3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 42824472) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
• PubChem CID: 42824472
• Molecular Formula: C26H27F2N3O4S
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.17
• IUPAC Name: 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C26H27F2N3O4S/c1-2-12-30(25(32)19-8-5-9-21(27)14-19)16-22-15-29-26(31(22)17-23-10-6-13-35-23)36(33,34)18-20-7-3-4-11-24(20)28/h2-5,7-9,11,14-15,23H,1,6,10,12-13,16-18H2
• InChIKey: KNCZLHTURZIJDV-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The IUPAC name of 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide (CID 42824472) is 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)C(=O)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The InChIKey is KNCZLHTURZIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c1-2-12-30(25(32)19-8-5-9-21(27)14-19)16-22-15-29-26(31(22)17-23-10-6-13-35-23)36(33,34)18-20-7-3-4-11-24(20)28/h2-5,7-9,11,14-15,23H,1,6,10,12-13,16-18H2.

What are the key properties of 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 515.58 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 42824472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).