[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C26H27ClF3N3O5S — CID 16659584

IUPAC[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C26H27ClF3N3O5S/c1-16-23(25(35)31-21-8-4-5-9-22(21)34)32-24(19-6-2-3-7-20(19)27)33(16)17-10-12-18(13-11-17)38-39(36,37)15-14-26(28,29)30/h2-3,6-7,10-13,21-22,34H,4-5,8-9,14-15H2,1H3,(H,31,35)/t21-,22+/m1/s1
InChIKeyACFDHUFHNDWRIK-YADHBBJMSA-N
MW586.03 g/mol
LogP5.20
Rot. Bonds8

About [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 16659584) has the molecular formula C26H27ClF3N3O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID16659584
Molecular FormulaC26H27ClF3N3O5S
Molecular Weight586.03 g/mol
Exact Mass585.13
IUPAC Name[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C26H27ClF3N3O5S/c1-16-23(25(35)31-21-8-4-5-9-22(21)34)32-24(19-6-2-3-7-20(19)27)33(16)17-10-12-18(13-11-17)38-39(36,37)15-14-26(28,29)30/h2-3,6-7,10-13,21-22,34H,4-5,8-9,14-15H2,1H3,(H,31,35)/t21-,22+/m1/s1
InChIKeyACFDHUFHNDWRIK-YADHBBJMSA-N
XLogP5.20
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.03
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-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-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 16659584) is [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1.
What is the InChIKey of [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is ACFDHUFHNDWRIK-YADHBBJMSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5S/c1-16-23(25(35)31-21-8-4-5-9-22(21)34)32-24(19-6-2-3-7-20(19)27)33(16)17-10-12-18(13-11-17)38-39(36,37)15-14-26(28,29)30/h2-3,6-7,10-13,21-22,34H,4-5,8-9,14-15H2,1H3,(H,31,35)/t21-,22+/m1/s1.
What are the key properties of [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 586.03 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 16659584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).