(4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C25H22ClF3N2O2 — CID 68569841

IUPAC(4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCC(C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClN2.C2HF3O2/c1-16(17-12-14-20(24)15-13-17)23-25-21(18-8-4-2-5-9-18)22(26-23)19-10-6-3-7-11-19;3-2(4,5)1(6)7/h2-16,21-22H,1H3,(H,25,26);(H,6,7)/t16?,21-,22+;
InChIKeyHQRVIDHKOAIYNU-KQNYIDCVSA-N
MW474.91 g/mol
LogP6.56
Rot. Bonds4

About (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68569841) has the molecular formula C25H22ClF3N2O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68569841
Molecular FormulaC25H22ClF3N2O2
Molecular Weight474.91 g/mol
Exact Mass474.13
IUPAC Name(4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCC(C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClN2.C2HF3O2/c1-16(17-12-14-20(24)15-13-17)23-25-21(18-8-4-2-5-9-18)22(26-23)19-10-6-3-7-11-19;3-2(4,5)1(6)7/h2-16,21-22H,1H3,(H,25,26);(H,6,7)/t16?,21-,22+;
InChIKeyHQRVIDHKOAIYNU-KQNYIDCVSA-N
XLogP6.56
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.91
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68569841) is (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is CC(C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is HQRVIDHKOAIYNU-KQNYIDCVSA-N. The full InChI is InChI=1S/C23H21ClN2.C2HF3O2/c1-16(17-12-14-20(24)15-13-17)23-25-21(18-8-4-2-5-9-18)22(26-23)19-10-6-3-7-11-19;3-2(4,5)1(6)7/h2-16,21-22H,1H3,(H,25,26);(H,6,7)/t16?,21-,22+;.
What are the key properties of (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 474.91 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[1-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68569841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).