[4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate

C28H30F4N4O5S — CID 11592503

IUPAC[4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESCCCC(CC)NC(=O)c1nc(-c2cc(F)cc(C#N)c2)n(-c2ccc(OS(=O)(=O)CCCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C28H30F4N4O5S/c1-3-6-21(4-2)34-27(38)25-24(17-37)36(26(35-25)19-13-18(16-33)14-20(29)15-19)22-7-9-23(10-8-22)41-42(39,40)12-5-11-28(30,31)32/h7-10,13-15,21,37H,3-6,11-12,17H2,1-2H3,(H,34,38)
InChIKeyROOJXQJIWAUMSK-UHFFFAOYSA-N
MW610.63 g/mol
LogP5.40
Rot. Bonds13

About [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate

[4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 11592503) has the molecular formula C28H30F4N4O5S and a molecular weight of 610.63 g/mol. Its IUPAC name is [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID11592503
Molecular FormulaC28H30F4N4O5S
Molecular Weight610.63 g/mol
Exact Mass610.19
IUPAC Name[4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESCCCC(CC)NC(=O)c1nc(-c2cc(F)cc(C#N)c2)n(-c2ccc(OS(=O)(=O)CCCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C28H30F4N4O5S/c1-3-6-21(4-2)34-27(38)25-24(17-37)36(26(35-25)19-13-18(16-33)14-20(29)15-19)22-7-9-23(10-8-22)41-42(39,40)12-5-11-28(30,31)32/h7-10,13-15,21,37H,3-6,11-12,17H2,1-2H3,(H,34,38)
InChIKeyROOJXQJIWAUMSK-UHFFFAOYSA-N
XLogP5.40
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 11592503) is [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate is CCCC(CC)NC(=O)c1nc(-c2cc(F)cc(C#N)c2)n(-c2ccc(OS(=O)(=O)CCCC(F)(F)F)cc2)c1CO.
What is the InChIKey of [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is ROOJXQJIWAUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O5S/c1-3-6-21(4-2)34-27(38)25-24(17-37)36(26(35-25)19-13-18(16-33)14-20(29)15-19)22-7-9-23(10-8-22)41-42(39,40)12-5-11-28(30,31)32/h7-10,13-15,21,37H,3-6,11-12,17H2,1-2H3,(H,34,38).
What are the key properties of [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 610.63 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-5-fluorophenyl)-4-(hexan-3-ylcarbamoyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 11592503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).