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

C26H27ClF3N3O6S — CID 11599697

IUPAC[4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(NC1CCCCC1O)c1nc(-c2ccccc2Cl)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H27ClF3N3O6S/c27-19-6-2-1-5-18(19)24-32-23(25(36)31-20-7-3-4-8-22(20)35)21(15-34)33(24)16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30/h1-2,5-6,9-12,20,22,34-35H,3-4,7-8,13-15H2,(H,31,36)
InChIKeyPCPZMRSLFMUEGN-UHFFFAOYSA-N
MW602.03 g/mol
LogP4.38
Rot. Bonds9

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

[4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11599697) has the molecular formula C26H27ClF3N3O6S and a molecular weight of 602.03 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11599697
Molecular FormulaC26H27ClF3N3O6S
Molecular Weight602.03 g/mol
Exact Mass601.13
IUPAC Name[4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(NC1CCCCC1O)c1nc(-c2ccccc2Cl)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H27ClF3N3O6S/c27-19-6-2-1-5-18(19)24-32-23(25(36)31-20-7-3-4-8-22(20)35)21(15-34)33(24)16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30/h1-2,5-6,9-12,20,22,34-35H,3-4,7-8,13-15H2,(H,31,36)
InChIKeyPCPZMRSLFMUEGN-UHFFFAOYSA-N
XLogP4.38
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.03
LogP ≤ 54.38
H-Bond Donors ≤ 53
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-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11599697) is [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(NC1CCCCC1O)c1nc(-c2ccccc2Cl)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.
What is the InChIKey of [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is PCPZMRSLFMUEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O6S/c27-19-6-2-1-5-18(19)24-32-23(25(36)31-20-7-3-4-8-22(20)35)21(15-34)33(24)16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30/h1-2,5-6,9-12,20,22,34-35H,3-4,7-8,13-15H2,(H,31,36).
What are the key properties of [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 602.03 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11599697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).