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

C27H27F4N5O5S — CID 11563450

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

[4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11563450) has the molecular formula C27H27F4N5O5S and a molecular weight of 609.60 g/mol. Its IUPAC name is [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11563450
• Molecular Formula: C27H27F4N5O5S
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.17
• IUPAC Name: [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: N#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCCC3N)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H27F4N5O5S/c28-18-12-16(14-32)11-17(13-18)25-35-24(26(38)34-22-4-2-1-3-21(22)33)23(15-37)36(25)19-5-7-20(8-6-19)41-42(39,40)10-9-27(29,30)31/h5-8,11-13,21-22,37H,1-4,9-10,15,33H2,(H,34,38)
• InChIKey: KJJVZXRTRFFXLF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 160.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
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-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11563450) is [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

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

The canonical SMILES for [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is N#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCCC3N)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1.

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

The InChIKey is KJJVZXRTRFFXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O5S/c28-18-12-16(14-32)11-17(13-18)25-35-24(26(38)34-22-4-2-1-3-21(22)33)23(15-37)36(25)19-5-7-20(8-6-19)41-42(39,40)10-9-27(29,30)31/h5-8,11-13,21-22,37H,1-4,9-10,15,33H2,(H,34,38).

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

[4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 609.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11563450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).