[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C25H25Cl2F3N4O4S — CID 11548933

IUPAC[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C25H25Cl2F3N4O4S/c1-16-22(24(35)32-33-12-3-2-4-13-33)31-23(20-10-5-17(26)15-21(20)27)34(16)18-6-8-19(9-7-18)38-39(36,37)14-11-25(28,29)30/h5-10,15H,2-4,11-14H2,1H3,(H,32,35)
InChIKeyNHIXRYPUVCFFAF-UHFFFAOYSA-N
MW605.47 g/mol
LogP5.95
Rot. Bonds8

About [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11548933) has the molecular formula C25H25Cl2F3N4O4S and a molecular weight of 605.47 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11548933
Molecular FormulaC25H25Cl2F3N4O4S
Molecular Weight605.47 g/mol
Exact Mass604.09
IUPAC Name[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C25H25Cl2F3N4O4S/c1-16-22(24(35)32-33-12-3-2-4-13-33)31-23(20-10-5-17(26)15-21(20)27)34(16)18-6-8-19(9-7-18)38-39(36,37)14-11-25(28,29)30/h5-10,15H,2-4,11-14H2,1H3,(H,32,35)
InChIKeyNHIXRYPUVCFFAF-UHFFFAOYSA-N
XLogP5.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11548933) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1.
What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is NHIXRYPUVCFFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N4O4S/c1-16-22(24(35)32-33-12-3-2-4-13-33)31-23(20-10-5-17(26)15-21(20)27)34(16)18-6-8-19(9-7-18)38-39(36,37)14-11-25(28,29)30/h5-10,15H,2-4,11-14H2,1H3,(H,32,35).
What are the key properties of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 605.47 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11548933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).