4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid

C36H24Cl2F3N3O4S — CID 58231262

IUPAC4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C36H24Cl2F3N3O4S/c37-27-12-17-31(32(38)20-27)33-21-44(29-15-10-25(11-16-29)35(45)46)34(42-33)18-22-4-6-23(7-5-22)24-8-13-28(14-9-24)43-49(47,48)30-3-1-2-26(19-30)36(39,40)41/h1-17,19-21,43H,18H2,(H,45,46)
InChIKeyADYVDMNOIYOLLZ-UHFFFAOYSA-N
MW722.57 g/mol
LogP9.62
Rot. Bonds9

About 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid

4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid (PubChem CID 58231262) has the molecular formula C36H24Cl2F3N3O4S and a molecular weight of 722.57 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
PubChem CID58231262
Molecular FormulaC36H24Cl2F3N3O4S
Molecular Weight722.57 g/mol
Exact Mass721.08
IUPAC Name4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C36H24Cl2F3N3O4S/c37-27-12-17-31(32(38)20-27)33-21-44(29-15-10-25(11-16-29)35(45)46)34(42-33)18-22-4-6-23(7-5-22)24-8-13-28(14-9-24)43-49(47,48)30-3-1-2-26(19-30)36(39,40)41/h1-17,19-21,43H,18H2,(H,45,46)
InChIKeyADYVDMNOIYOLLZ-UHFFFAOYSA-N
XLogP9.62
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.57
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid (CID 58231262) is 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is ADYVDMNOIYOLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2F3N3O4S/c37-27-12-17-31(32(38)20-27)33-21-44(29-15-10-25(11-16-29)35(45)46)34(42-33)18-22-4-6-23(7-5-22)24-8-13-28(14-9-24)43-49(47,48)30-3-1-2-26(19-30)36(39,40)41/h1-17,19-21,43H,18H2,(H,45,46).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid?
4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 722.57 g/mol, XLogP of 9.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 58231262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).