(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride

C17H15Cl2F3N2 — CID 13371532

IUPAC(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.FC(F)(F)C[C@H]1NC(c2ccc(Cl)cc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C17H14ClF3N2.ClH/c18-13-8-6-12(7-9-13)16-22-14(10-17(19,20)21)15(23-16)11-4-2-1-3-5-11;/h1-9,14-15H,10H2,(H,22,23);1H/t14-,15+;/m1./s1
InChIKeyBGQQTKRSGBOBGM-LIOBNPLQSA-N
MW375.22 g/mol
LogP5.17
Rot. Bonds3

About (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride

(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 13371532) has the molecular formula C17H15Cl2F3N2 and a molecular weight of 375.22 g/mol. Its IUPAC name is (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID13371532
Molecular FormulaC17H15Cl2F3N2
Molecular Weight375.22 g/mol
Exact Mass374.06
IUPAC Name(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.FC(F)(F)C[C@H]1NC(c2ccc(Cl)cc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C17H14ClF3N2.ClH/c18-13-8-6-12(7-9-13)16-22-14(10-17(19,20)21)15(23-16)11-4-2-1-3-5-11;/h1-9,14-15H,10H2,(H,22,23);1H/t14-,15+;/m1./s1
InChIKeyBGQQTKRSGBOBGM-LIOBNPLQSA-N
XLogP5.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.22
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride (CID 13371532) is (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride is Cl.FC(F)(F)C[C@H]1NC(c2ccc(Cl)cc2)=N[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is BGQQTKRSGBOBGM-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H14ClF3N2.ClH/c18-13-8-6-12(7-9-13)16-22-14(10-17(19,20)21)15(23-16)11-4-2-1-3-5-11;/h1-9,14-15H,10H2,(H,22,23);1H/t14-,15+;/m1./s1.
What are the key properties of (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 375.22 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 13371532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).