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

C26H25F3N2O4 — CID 68569350

IUPAC(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O2.C2HF3O2/c1-27-20-13-14-21(28-2)19(15-20)16-22-25-23(17-9-5-3-6-10-17)24(26-22)18-11-7-4-8-12-18;3-2(4,5)1(6)7/h3-15,23-24H,16H2,1-2H3,(H,25,26);(H,6,7)/t23-,24+;
InChIKeyHWRHCGFIHWFUEA-HQPOOZHGSA-N
MW486.49 g/mol
LogP5.36
Rot. Bonds6

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

(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68569350) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68569350
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O2.C2HF3O2/c1-27-20-13-14-21(28-2)19(15-20)16-22-25-23(17-9-5-3-6-10-17)24(26-22)18-11-7-4-8-12-18;3-2(4,5)1(6)7/h3-15,23-24H,16H2,1-2H3,(H,25,26);(H,6,7)/t23-,24+;
InChIKeyHWRHCGFIHWFUEA-HQPOOZHGSA-N
XLogP5.36
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569844
(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568413
(4R,5S)-2-[(2-methoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568247
(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68566035
(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-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568599
2-[(2,4-difluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568526
(4R,5S)-2-[(3-fluoro-4-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11371356
2-[(3-fluoro-4-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567393
(4S,5R)-2-[[(4S,5R)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methylsulfanylmethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 91220935
anisole;2,2,2-trifluoroacetic acid
CID 66633105
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
CID 70301789

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68569350) is (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is HWRHCGFIHWFUEA-HQPOOZHGSA-N. The full InChI is InChI=1S/C24H24N2O2.C2HF3O2/c1-27-20-13-14-21(28-2)19(15-20)16-22-25-23(17-9-5-3-6-10-17)24(26-22)18-11-7-4-8-12-18;3-2(4,5)1(6)7/h3-15,23-24H,16H2,1-2H3,(H,25,26);(H,6,7)/t23-,24+;.
What are the key properties of (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 486.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68569350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).