3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

C28H34FN3O5S — CID 42824348

About 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42824348) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42824348
• Molecular Formula: C28H34FN3O5S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1cccc(CS(=O)(=O)c2ncc(CN(CC3CCCO3)C(=O)c3cccc(F)c3)n2CC(C)C)c1
• InChI: InChI=1S/C28H34FN3O5S/c1-20(2)16-32-24(15-30-28(32)38(34,35)19-21-7-4-10-25(13-21)36-3)17-31(18-26-11-6-12-37-26)27(33)22-8-5-9-23(29)14-22/h4-5,7-10,13-15,20,26H,6,11-12,16-19H2,1-3H3
• InChIKey: QSPRUMUEPOBPHW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 42824348) is 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is COc1cccc(CS(=O)(=O)c2ncc(CN(CC3CCCO3)C(=O)c3cccc(F)c3)n2CC(C)C)c1.

What is the InChIKey of 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is QSPRUMUEPOBPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-20(2)16-32-24(15-30-28(32)38(34,35)19-21-7-4-10-25(13-21)36-3)17-31(18-26-11-6-12-37-26)27(33)22-8-5-9-23(29)14-22/h4-5,7-10,13-15,20,26H,6,11-12,16-19H2,1-3H3.

What are the key properties of 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 543.66 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42824348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).