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

C24H19ClF4N2O2 — CID 11190791

IUPAC(4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18ClFN2.C2HF3O2/c23-18-13-15(11-12-19(18)24)14-20-25-21(16-7-3-1-4-8-16)22(26-20)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-13,21-22H,14H2,(H,25,26);(H,6,7)/t21-,22+;
InChIKeyJWVZRPDUQIFSAQ-WHXBIKBMSA-N
MW478.87 g/mol
LogP6.14
Rot. Bonds4

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

(4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 11190791) has the molecular formula C24H19ClF4N2O2 and a molecular weight of 478.87 g/mol. Its IUPAC name is (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID11190791
Molecular FormulaC24H19ClF4N2O2
Molecular Weight478.87 g/mol
Exact Mass478.11
IUPAC Name(4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18ClFN2.C2HF3O2/c23-18-13-15(11-12-19(18)24)14-20-25-21(16-7-3-1-4-8-16)22(26-20)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-13,21-22H,14H2,(H,25,26);(H,6,7)/t21-,22+;
InChIKeyJWVZRPDUQIFSAQ-WHXBIKBMSA-N
XLogP6.14
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 11190791) is (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is Fc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is JWVZRPDUQIFSAQ-WHXBIKBMSA-N. The full InChI is InChI=1S/C22H18ClFN2.C2HF3O2/c23-18-13-15(11-12-19(18)24)14-20-25-21(16-7-3-1-4-8-16)22(26-20)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-13,21-22H,14H2,(H,25,26);(H,6,7)/t21-,22+;.
What are the key properties of (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 478.87 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[(3-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11190791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).