(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C27H27F3N2O4 — CID 68568413

IUPAC(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O2.C2HF3O2/c1-28-21-15-13-18(17-22(21)29-2)14-16-23-26-24(19-9-5-3-6-10-19)25(27-23)20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3-13,15,17,24-25H,14,16H2,1-2H3,(H,26,27);(H,6,7)/t24-,25+;
InChIKeyFEBZQPGIKOGHRY-GMFOKBBGSA-N
MW500.52 g/mol
LogP5.75
Rot. Bonds7

About (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68568413) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68568413
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O2.C2HF3O2/c1-28-21-15-13-18(17-22(21)29-2)14-16-23-26-24(19-9-5-3-6-10-19)25(27-23)20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3-13,15,17,24-25H,14,16H2,1-2H3,(H,26,27);(H,6,7)/t24-,25+;
InChIKeyFEBZQPGIKOGHRY-GMFOKBBGSA-N
XLogP5.75
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569783
(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569350
(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569844
(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
CID 175721011
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568599
(4R,5S)-4,5-bis(3-fluorophenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 11396286
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 45489469
(4R)-5-methyl-4-phenyl-2-(2-phenylethyl)-4,5-dihydro-1H-imidazole
CID 143001545
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68568413) is (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is COc1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is FEBZQPGIKOGHRY-GMFOKBBGSA-N. The full InChI is InChI=1S/C25H26N2O2.C2HF3O2/c1-28-21-15-13-18(17-22(21)29-2)14-16-23-26-24(19-9-5-3-6-10-19)25(27-23)20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3-13,15,17,24-25H,14,16H2,1-2H3,(H,26,27);(H,6,7)/t24-,25+;.
What are the key properties of (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 500.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68568413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).