[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate

C28H23ClF3N3O4S — CID 142737906

IUPAC[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate
SMILESO=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C28H23ClF3N3O4S/c29-25-11-8-20(16-24(25)28(30,31)32)27(36)34-14-12-21(13-15-34)35-18-33-17-26(35)19-6-9-22(10-7-19)39-40(37,38)23-4-2-1-3-5-23/h1-11,16-18,21H,12-15H2
InChIKeyZMUBNFUZQXPTCY-UHFFFAOYSA-N
MW590.02 g/mol
LogP6.47
Rot. Bonds6

About [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate

[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate (PubChem CID 142737906) has the molecular formula C28H23ClF3N3O4S and a molecular weight of 590.02 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate
PubChem CID142737906
Molecular FormulaC28H23ClF3N3O4S
Molecular Weight590.02 g/mol
Exact Mass589.10
IUPAC Name[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate
SMILESO=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C28H23ClF3N3O4S/c29-25-11-8-20(16-24(25)28(30,31)32)27(36)34-14-12-21(13-15-34)35-18-33-17-26(35)19-6-9-22(10-7-19)39-40(37,38)23-4-2-1-3-5-23/h1-11,16-18,21H,12-15H2
InChIKeyZMUBNFUZQXPTCY-UHFFFAOYSA-N
XLogP6.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.02
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate (CID 142737906) is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate is O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate?
The InChIKey is ZMUBNFUZQXPTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O4S/c29-25-11-8-20(16-24(25)28(30,31)32)27(36)34-14-12-21(13-15-34)35-18-33-17-26(35)19-6-9-22(10-7-19)39-40(37,38)23-4-2-1-3-5-23/h1-11,16-18,21H,12-15H2.
What are the key properties of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate?
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate has a molecular weight of 590.02 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 142737906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).