(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C26H23F5N2O2 — CID 68566681

IUPAC(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CCC2=N[C@@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N2.C2HF3O2/c1-16-5-2-6-17(13-16)11-12-22-27-23(18-7-3-9-20(25)14-18)24(28-22)19-8-4-10-21(26)15-19;3-2(4,5)1(6)7/h2-10,13-15,23-24H,11-12H2,1H3,(H,27,28);(H,6,7)/t23-,24+;
InChIKeyUZQDPWAWRSUGRV-HQPOOZHGSA-N
MW490.47 g/mol
LogP6.32
Rot. Bonds5

About (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68566681) has the molecular formula C26H23F5N2O2 and a molecular weight of 490.47 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68566681
Molecular FormulaC26H23F5N2O2
Molecular Weight490.47 g/mol
Exact Mass490.17
IUPAC Name(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CCC2=N[C@@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N2.C2HF3O2/c1-16-5-2-6-17(13-16)11-12-22-27-23(18-7-3-9-20(25)14-18)24(28-22)19-8-4-10-21(26)15-19;3-2(4,5)1(6)7/h2-10,13-15,23-24H,11-12H2,1H3,(H,27,28);(H,6,7)/t23-,24+;
InChIKeyUZQDPWAWRSUGRV-HQPOOZHGSA-N
XLogP6.32
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 56.32
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-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68566681) is (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is Cc1cccc(CCC2=N[C@@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is UZQDPWAWRSUGRV-HQPOOZHGSA-N. The full InChI is InChI=1S/C24H22F2N2.C2HF3O2/c1-16-5-2-6-17(13-16)11-12-22-27-23(18-7-3-9-20(25)14-18)24(28-22)19-8-4-10-21(26)15-19;3-2(4,5)1(6)7/h2-10,13-15,23-24H,11-12H2,1H3,(H,27,28);(H,6,7)/t23-,24+;.
What are the key properties of (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 490.47 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(3-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68566681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).