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

C25H23F3N2O2 — CID 68565750

IUPAC(4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N2.C2HF3O2/c1-17(18-11-5-2-6-12-18)23-24-21(19-13-7-3-8-14-19)22(25-23)20-15-9-4-10-16-20;3-2(4,5)1(6)7/h2-17,21-22H,1H3,(H,24,25);(H,6,7)/t17-,21-,22+;/m1./s1
InChIKeyFPWVXMMURTVPOF-HYFSLMIVSA-N
MW440.47 g/mol
LogP5.91
Rot. Bonds4

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

(4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68565750) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68565750
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name(4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N2.C2HF3O2/c1-17(18-11-5-2-6-12-18)23-24-21(19-13-7-3-8-14-19)22(25-23)20-15-9-4-10-16-20;3-2(4,5)1(6)7/h2-17,21-22H,1H3,(H,24,25);(H,6,7)/t17-,21-,22+;/m1./s1
InChIKeyFPWVXMMURTVPOF-HYFSLMIVSA-N
XLogP5.91
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68565750) is (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is C[C@@H](C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is FPWVXMMURTVPOF-HYFSLMIVSA-N. The full InChI is InChI=1S/C23H22N2.C2HF3O2/c1-17(18-11-5-2-6-12-18)23-24-21(19-13-7-3-8-14-19)22(25-23)20-15-9-4-10-16-20;3-2(4,5)1(6)7/h2-17,21-22H,1H3,(H,24,25);(H,6,7)/t17-,21-,22+;/m1./s1.
What are the key properties of (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 440.47 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-diphenyl-2-[(1R)-1-phenylethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68565750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).