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

C27H26F4N4O6S — CID 11642952

IUPAC[4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESN#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCCC3O)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F4N4O6S/c28-18-12-16(14-32)11-17(13-18)25-34-24(26(38)33-21-3-1-2-4-23(21)37)22(15-36)35(25)19-5-7-20(8-6-19)41-42(39,40)10-9-27(29,30)31/h5-8,11-13,21,23,36-37H,1-4,9-10,15H2,(H,33,38)
InChIKeyOPVVHKSMRBERNQ-UHFFFAOYSA-N
MW610.59 g/mol
LogP3.74
Rot. Bonds9

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

[4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11642952) has the molecular formula C27H26F4N4O6S and a molecular weight of 610.59 g/mol. Its IUPAC name is [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11642952
Molecular FormulaC27H26F4N4O6S
Molecular Weight610.59 g/mol
Exact Mass610.15
IUPAC Name[4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESN#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCCC3O)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F4N4O6S/c28-18-12-16(14-32)11-17(13-18)25-34-24(26(38)33-21-3-1-2-4-23(21)37)22(15-36)35(25)19-5-7-20(8-6-19)41-42(39,40)10-9-27(29,30)31/h5-8,11-13,21,23,36-37H,1-4,9-10,15H2,(H,33,38)
InChIKeyOPVVHKSMRBERNQ-UHFFFAOYSA-N
XLogP3.74
TPSA154.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11642952) is [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is N#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCCC3O)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1.
What is the InChIKey of [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is OPVVHKSMRBERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O6S/c28-18-12-16(14-32)11-17(13-18)25-34-24(26(38)33-21-3-1-2-4-23(21)37)22(15-36)35(25)19-5-7-20(8-6-19)41-42(39,40)10-9-27(29,30)31/h5-8,11-13,21,23,36-37H,1-4,9-10,15H2,(H,33,38).
What are the key properties of [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 610.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11642952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).