[4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C29H31F4N5O5S — CID 11527470

About [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11527470) has the molecular formula C29H31F4N5O5S and a molecular weight of 637.66 g/mol. Its IUPAC name is [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11527470
• Molecular Formula: C29H31F4N5O5S
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.20
• IUPAC Name: [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: CN(C)C1CCCC(NC(=O)c2nc(-c3cc(F)cc(C#N)c3)n(-c3ccc(OS(=O)(=O)CCC(F)(F)F)cc3)c2CO)C1
• InChI: InChI=1S/C29H31F4N5O5S/c1-37(2)23-5-3-4-21(15-23)35-28(40)26-25(17-39)38(27(36-26)19-12-18(16-34)13-20(30)14-19)22-6-8-24(9-7-22)43-44(41,42)11-10-29(31,32)33/h6-9,12-14,21,23,39H,3-5,10-11,15,17H2,1-2H3,(H,35,40)
• InChIKey: PWJDWHDMVZHNCL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11527470) is [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

What is the SMILES notation for [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is CN(C)C1CCCC(NC(=O)c2nc(-c3cc(F)cc(C#N)c3)n(-c3ccc(OS(=O)(=O)CCC(F)(F)F)cc3)c2CO)C1.

What is the InChIKey of [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is PWJDWHDMVZHNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O5S/c1-37(2)23-5-3-4-21(15-23)35-28(40)26-25(17-39)38(27(36-26)19-12-18(16-34)13-20(30)14-19)22-6-8-24(9-7-22)43-44(41,42)11-10-29(31,32)33/h6-9,12-14,21,23,39H,3-5,10-11,15,17H2,1-2H3,(H,35,40).

What are the key properties of [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

[4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 637.66 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-cyano-5-fluorophenyl)-4-[[3-(dimethylamino)cyclohexyl]carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11527470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).