(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate

C27H27F3N2O2 — CID 141106250

IUPAC(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CCCCC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+]2)cc1
InChIInChI=1S/C25H26N2.C2HF3O2/c1-4-12-20(13-5-1)14-10-11-19-23-26-24(21-15-6-2-7-16-21)25(27-23)22-17-8-3-9-18-22;3-2(4,5)1(6)7/h1-9,12-13,15-18,24-25H,10-11,14,19H2,(H,26,27);(H,6,7)/t24-,25+;
InChIKeyAJNCOKJKBAYLPR-GMFOKBBGSA-N
MW468.52 g/mol
LogP4.16
Rot. Bonds7

About (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate

(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 141106250) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID141106250
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CCCCC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+]2)cc1
InChIInChI=1S/C25H26N2.C2HF3O2/c1-4-12-20(13-5-1)14-10-11-19-23-26-24(21-15-6-2-7-16-21)25(27-23)22-17-8-3-9-18-22;3-2(4,5)1(6)7/h1-9,12-13,15-18,24-25H,10-11,14,19H2,(H,26,27);(H,6,7)/t24-,25+;
InChIKeyAJNCOKJKBAYLPR-GMFOKBBGSA-N
XLogP4.16
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 11294313
phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate
CID 71725565
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
CID 11087600
4-phenylbutylbenzene
CID 141301927
potassium 15-phenylpentadecanoate
CID 23717018
3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate
CID 158032331
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate (CID 141106250) is (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(CCCCC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+]2)cc1.
What is the InChIKey of (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is AJNCOKJKBAYLPR-GMFOKBBGSA-N. The full InChI is InChI=1S/C25H26N2.C2HF3O2/c1-4-12-20(13-5-1)14-10-11-19-23-26-24(21-15-6-2-7-16-21)25(27-23)22-17-8-3-9-18-22;3-2(4,5)1(6)7/h1-9,12-13,15-18,24-25H,10-11,14,19H2,(H,26,27);(H,6,7)/t24-,25+;.
What are the key properties of (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 468.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 141106250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).