(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride

C29H25ClN2O2 — CID 11669972

IUPAC(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H24N2O2.ClH/c32-28(33)29(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)31(21-22-13-5-1-6-14-22)27(30-29)24-17-9-3-10-18-24;/h1-20,26H,21H2,(H,32,33);1H/t26-,29-;/m1./s1
InChIKeyAQTDJEWMBZNSJJ-OVWBULDYSA-N
MW468.98 g/mol
LogP6.09
Rot. Bonds6

About (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride

(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride (PubChem CID 11669972) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
PubChem CID11669972
Molecular FormulaC29H25ClN2O2
Molecular Weight468.98 g/mol
Exact Mass468.16
IUPAC Name(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H24N2O2.ClH/c32-28(33)29(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)31(21-22-13-5-1-6-14-22)27(30-29)24-17-9-3-10-18-24;/h1-20,26H,21H2,(H,32,33);1H/t26-,29-;/m1./s1
InChIKeyAQTDJEWMBZNSJJ-OVWBULDYSA-N
XLogP6.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride (CID 11669972) is (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride is Cl.O=C(O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride?
The InChIKey is AQTDJEWMBZNSJJ-OVWBULDYSA-N. The full InChI is InChI=1S/C29H24N2O2.ClH/c32-28(33)29(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)31(21-22-13-5-1-6-14-22)27(30-29)24-17-9-3-10-18-24;/h1-20,26H,21H2,(H,32,33);1H/t26-,29-;/m1./s1.
What are the key properties of (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride?
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride has a molecular weight of 468.98 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 11669972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).