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

C25H22F4N2O2 — CID 68569844

IUPAC(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)cc1CC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN2.C2HF3O2/c1-16-12-13-20(24)14-19(16)15-21-25-22(17-8-4-2-5-9-17)23(26-21)18-10-6-3-7-11-18;3-2(4,5)1(6)7/h2-14,22-23H,15H2,1H3,(H,25,26);(H,6,7)/t22-,23+;
InChIKeyUUXPISKYBYUXPZ-ZJXXCOCUSA-N
MW458.46 g/mol
LogP5.79
Rot. Bonds4

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

(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68569844) has the molecular formula C25H22F4N2O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68569844
Molecular FormulaC25H22F4N2O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)cc1CC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN2.C2HF3O2/c1-16-12-13-20(24)14-19(16)15-21-25-22(17-8-4-2-5-9-17)23(26-21)18-10-6-3-7-11-18;3-2(4,5)1(6)7/h2-14,22-23H,15H2,1H3,(H,25,26);(H,6,7)/t22-,23+;
InChIKeyUUXPISKYBYUXPZ-ZJXXCOCUSA-N
XLogP5.79
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68569844) is (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is Cc1ccc(F)cc1CC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is UUXPISKYBYUXPZ-ZJXXCOCUSA-N. The full InChI is InChI=1S/C23H21FN2.C2HF3O2/c1-16-12-13-20(24)14-19(16)15-21-25-22(17-8-4-2-5-9-17)23(26-21)18-10-6-3-7-11-18;3-2(4,5)1(6)7/h2-14,22-23H,15H2,1H3,(H,25,26);(H,6,7)/t22-,23+;.
What are the key properties of (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68569844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).