(4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C26H25F3N2O2 — CID 11442399

IUPAC(4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIInChI=1S/C24H24N2.C2HF3O2/c1-4-11-19(12-5-1)13-10-18-22-25-23(20-14-6-2-7-15-20)24(26-22)21-16-8-3-9-17-21;3-2(4,5)1(6)7/h1-9,11-12,14-17,23-24H,10,13,18H2,(H,25,26);(H,6,7)/t23-,24+;
InChIKeyPQXBRCWKNLNITA-HQPOOZHGSA-N
MW454.49 g/mol
LogP6.13
Rot. Bonds6

About (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 11442399) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID11442399
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIInChI=1S/C24H24N2.C2HF3O2/c1-4-11-19(12-5-1)13-10-18-22-25-23(20-14-6-2-7-15-20)24(26-22)21-16-8-3-9-17-21;3-2(4,5)1(6)7/h1-9,11-12,14-17,23-24H,10,13,18H2,(H,25,26);(H,6,7)/t23-,24+;
InChIKeyPQXBRCWKNLNITA-HQPOOZHGSA-N
XLogP6.13
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 11442399) is (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1.
What is the InChIKey of (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is PQXBRCWKNLNITA-HQPOOZHGSA-N. The full InChI is InChI=1S/C24H24N2.C2HF3O2/c1-4-11-19(12-5-1)13-10-18-22-25-23(20-14-6-2-7-15-20)24(26-22)21-16-8-3-9-17-21;3-2(4,5)1(6)7/h1-9,11-12,14-17,23-24H,10,13,18H2,(H,25,26);(H,6,7)/t23-,24+;.
What are the key properties of (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-diphenyl-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11442399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).