N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide

C29H34FN3O5S — CID 98182660

About N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide

N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 98182660) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
• PubChem CID: 98182660
• Molecular Formula: C29H34FN3O5S
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C[C@H]1CCCO1
• InChI: InChI=1S/C29H34FN3O5S/c30-27-13-5-4-10-23(27)21-39(35,36)29-31-17-24(33(29)20-26-12-7-15-38-26)18-32(19-25-11-6-14-37-25)28(34)16-22-8-2-1-3-9-22/h1-5,8-10,13,17,25-26H,6-7,11-12,14-16,18-21H2/t25-,26-/m1/s1
• InChIKey: LDEMPMCILHSTAC-CLJLJLNGSA-N
• XLogP: 3.93
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 98182660) is N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide is O=C(Cc1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C[C@H]1CCCO1.

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

The InChIKey is LDEMPMCILHSTAC-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c30-27-13-5-4-10-23(27)21-39(35,36)29-31-17-24(33(29)20-26-12-7-15-38-26)18-32(19-25-11-6-14-37-25)28(34)16-22-8-2-1-3-9-22/h1-5,8-10,13,17,25-26H,6-7,11-12,14-16,18-21H2/t25-,26-/m1/s1.

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

N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 555.67 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 98182660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).