[4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C27H29F3N4O6S — CID 11614088

IUPAC[4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCC(C)CC(CO)NC(=O)c1nc(-c2cccc(C#N)c2)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C27H29F3N4O6S/c1-17(2)12-20(15-35)32-26(37)24-23(16-36)34(25(33-24)19-5-3-4-18(13-19)14-31)21-6-8-22(9-7-21)40-41(38,39)11-10-27(28,29)30/h3-9,13,17,20,35-36H,10-12,15-16H2,1-2H3,(H,32,37)
InChIKeyPVCBBIBEULUUIG-UHFFFAOYSA-N
MW594.61 g/mol
LogP3.70
Rot. Bonds12

About [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11614088) has the molecular formula C27H29F3N4O6S and a molecular weight of 594.61 g/mol. Its IUPAC name is [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11614088
Molecular FormulaC27H29F3N4O6S
Molecular Weight594.61 g/mol
Exact Mass594.18
IUPAC Name[4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCC(C)CC(CO)NC(=O)c1nc(-c2cccc(C#N)c2)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C27H29F3N4O6S/c1-17(2)12-20(15-35)32-26(37)24-23(16-36)34(25(33-24)19-5-3-4-18(13-19)14-31)21-6-8-22(9-7-21)40-41(38,39)11-10-27(28,29)30/h3-9,13,17,20,35-36H,10-12,15-16H2,1-2H3,(H,32,37)
InChIKeyPVCBBIBEULUUIG-UHFFFAOYSA-N
XLogP3.70
TPSA154.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11614088) is [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is CC(C)CC(CO)NC(=O)c1nc(-c2cccc(C#N)c2)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.
What is the InChIKey of [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is PVCBBIBEULUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O6S/c1-17(2)12-20(15-35)32-26(37)24-23(16-36)34(25(33-24)19-5-3-4-18(13-19)14-31)21-6-8-22(9-7-21)40-41(38,39)11-10-27(28,29)30/h3-9,13,17,20,35-36H,10-12,15-16H2,1-2H3,(H,32,37).
What are the key properties of [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 594.61 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyanophenyl)-5-(hydroxymethyl)-4-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11614088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).