(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C24H21F3N2O2S — CID 68568371

IUPAC(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SCC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1
InChIInChI=1S/C22H20N2S.C2HF3O2/c1-4-10-17(11-5-1)21-22(18-12-6-2-7-13-18)24-20(23-21)16-25-19-14-8-3-9-15-19;3-2(4,5)1(6)7/h1-15,21-22H,16H2,(H,23,24);(H,6,7)/t21-,22+;
InChIKeyWVICRIYRGVKJII-WHXBIKBMSA-N
MW458.51 g/mol
LogP5.90
Rot. Bonds5

About (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68568371) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68568371
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SCC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1
InChIInChI=1S/C22H20N2S.C2HF3O2/c1-4-10-17(11-5-1)21-22(18-12-6-2-7-13-18)24-20(23-21)16-25-19-14-8-3-9-15-19;3-2(4,5)1(6)7/h1-15,21-22H,16H2,(H,23,24);(H,6,7)/t21-,22+;
InChIKeyWVICRIYRGVKJII-WHXBIKBMSA-N
XLogP5.90
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68568371) is (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(SCC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1.
What is the InChIKey of (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is WVICRIYRGVKJII-WHXBIKBMSA-N. The full InChI is InChI=1S/C22H20N2S.C2HF3O2/c1-4-10-17(11-5-1)21-22(18-12-6-2-7-13-18)24-20(23-21)16-25-19-14-8-3-9-15-19;3-2(4,5)1(6)7/h1-15,21-22H,16H2,(H,23,24);(H,6,7)/t21-,22+;.
What are the key properties of (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68568371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).