2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C28H31F2N3O5S — CID 98182598

About 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98182598) has the molecular formula C28H31F2N3O5S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98182598
• Molecular Formula: C28H31F2N3O5S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(c1ccccc1F)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C[C@@H]1CCCO1
• InChI: InChI=1S/C28H31F2N3O5S/c29-25-11-3-1-7-20(25)19-39(35,36)28-31-15-21(33(28)18-23-9-6-14-38-23)16-32(17-22-8-5-13-37-22)27(34)24-10-2-4-12-26(24)30/h1-4,7,10-12,15,22-23H,5-6,8-9,13-14,16-19H2/t22-,23-/m0/s1
• InChIKey: DOWBMKNRKUIMKK-GOTSBHOMSA-N
• XLogP: 4.14
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98182598) is 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(c1ccccc1F)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C[C@@H]1CCCO1.

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

The InChIKey is DOWBMKNRKUIMKK-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H31F2N3O5S/c29-25-11-3-1-7-20(25)19-39(35,36)28-31-15-21(33(28)18-23-9-6-14-38-23)16-32(17-22-8-5-13-37-22)27(34)24-10-2-4-12-26(24)30/h1-4,7,10-12,15,22-23H,5-6,8-9,13-14,16-19H2/t22-,23-/m0/s1.

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

2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 559.64 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).