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

C31H27F3N2O2 — CID 11272307

IUPAC(4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c2ccccc2)cc1
InChIInChI=1S/C29H26N2.C2HF3O2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27-30-28(24-17-9-3-10-18-24)29(31-27)25-19-11-4-12-20-25;3-2(4,5)1(6)7/h1-20,26,28-29H,21H2,(H,30,31);(H,6,7)/t28-,29+;
InChIKeyADNRYXTVOKIUEZ-UQJAOHHKSA-N
MW516.56 g/mol
LogP7.33
Rot. Bonds6

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

(4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 11272307) has the molecular formula C31H27F3N2O2 and a molecular weight of 516.56 g/mol. Its IUPAC name is (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID11272307
Molecular FormulaC31H27F3N2O2
Molecular Weight516.56 g/mol
Exact Mass516.20
IUPAC Name(4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c2ccccc2)cc1
InChIInChI=1S/C29H26N2.C2HF3O2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27-30-28(24-17-9-3-10-18-24)29(31-27)25-19-11-4-12-20-25;3-2(4,5)1(6)7/h1-20,26,28-29H,21H2,(H,30,31);(H,6,7)/t28-,29+;
InChIKeyADNRYXTVOKIUEZ-UQJAOHHKSA-N
XLogP7.33
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 11272307) is (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c2ccccc2)cc1.
What is the InChIKey of (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is ADNRYXTVOKIUEZ-UQJAOHHKSA-N. The full InChI is InChI=1S/C29H26N2.C2HF3O2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27-30-28(24-17-9-3-10-18-24)29(31-27)25-19-11-4-12-20-25;3-2(4,5)1(6)7/h1-20,26,28-29H,21H2,(H,30,31);(H,6,7)/t28-,29+;.
What are the key properties of (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 516.56 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-(2,2-diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11272307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).