(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride

C23H20ClF3N2S — CID 68568452

IUPAC(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIInChI=1S/C23H19F3N2S.ClH/c24-23(25,26)19-13-11-16(12-14-19)15-29-22-27-20(17-7-3-1-4-8-17)21(28-22)18-9-5-2-6-10-18;/h1-14,20-21H,15H2,(H,27,28);1H/t20-,21+;
InChIKeyIFSIRLCRLUUQSC-XKFLBXONSA-N
MW448.94 g/mol
LogP6.80
Rot. Bonds4

About (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride

(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 68568452) has the molecular formula C23H20ClF3N2S and a molecular weight of 448.94 g/mol. Its IUPAC name is (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID68568452
Molecular FormulaC23H20ClF3N2S
Molecular Weight448.94 g/mol
Exact Mass448.10
IUPAC Name(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIInChI=1S/C23H19F3N2S.ClH/c24-23(25,26)19-13-11-16(12-14-19)15-29-22-27-20(17-7-3-1-4-8-17)21(28-22)18-9-5-2-6-10-18;/h1-14,20-21H,15H2,(H,27,28);1H/t20-,21+;
InChIKeyIFSIRLCRLUUQSC-XKFLBXONSA-N
XLogP6.80
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride (CID 68568452) is (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride is Cl.FC(F)(F)c1ccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1.
What is the InChIKey of (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is IFSIRLCRLUUQSC-XKFLBXONSA-N. The full InChI is InChI=1S/C23H19F3N2S.ClH/c24-23(25,26)19-13-11-16(12-14-19)15-29-22-27-20(17-7-3-1-4-8-17)21(28-22)18-9-5-2-6-10-18;/h1-14,20-21H,15H2,(H,27,28);1H/t20-,21+;.
What are the key properties of (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 448.94 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 68568452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).