(4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C25H21F5N2O2 — CID 68567726

IUPAC(4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)c(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F2N2.C2HF3O2/c1-15-12-13-19(24)18(21(15)25)14-20-26-22(16-8-4-2-5-9-16)23(27-20)17-10-6-3-7-11-17;3-2(4,5)1(6)7/h2-13,22-23H,14H2,1H3,(H,26,27);(H,6,7)/t22-,23+;
InChIKeyBUHAYMSJOCZNQN-ZJXXCOCUSA-N
MW476.45 g/mol
LogP5.93
Rot. Bonds4

About (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68567726) has the molecular formula C25H21F5N2O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68567726
Molecular FormulaC25H21F5N2O2
Molecular Weight476.45 g/mol
Exact Mass476.15
IUPAC Name(4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)c(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F2N2.C2HF3O2/c1-15-12-13-19(24)18(21(15)25)14-20-26-22(16-8-4-2-5-9-16)23(27-20)17-10-6-3-7-11-17;3-2(4,5)1(6)7/h2-13,22-23H,14H2,1H3,(H,26,27);(H,6,7)/t22-,23+;
InChIKeyBUHAYMSJOCZNQN-ZJXXCOCUSA-N
XLogP5.93
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68567726) is (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is Cc1ccc(F)c(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is BUHAYMSJOCZNQN-ZJXXCOCUSA-N. The full InChI is InChI=1S/C23H20F2N2.C2HF3O2/c1-15-12-13-19(24)18(21(15)25)14-20-26-22(16-8-4-2-5-9-16)23(27-20)17-10-6-3-7-11-17;3-2(4,5)1(6)7/h2-13,22-23H,14H2,1H3,(H,26,27);(H,6,7)/t22-,23+;.
What are the key properties of (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 476.45 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[(2,6-difluoro-3-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68567726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).