4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid

C25H22F2N2O2 — CID 68572989

IUPAC4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid
SMILESCC1(c2cccc(F)c2)N=C(CCc2ccccc2)N(C(=O)O)C1c1cccc(F)c1
InChIInChI=1S/C25H22F2N2O2/c1-25(19-10-6-12-21(27)16-19)23(18-9-5-11-20(26)15-18)29(24(30)31)22(28-25)14-13-17-7-3-2-4-8-17/h2-12,15-16,23H,13-14H2,1H3,(H,30,31)
InChIKeyOVQDXHFMOXAUJU-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.95
Rot. Bonds5

About 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid

4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid (PubChem CID 68572989) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid
PubChem CID68572989
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid
SMILESCC1(c2cccc(F)c2)N=C(CCc2ccccc2)N(C(=O)O)C1c1cccc(F)c1
InChIInChI=1S/C25H22F2N2O2/c1-25(19-10-6-12-21(27)16-19)23(18-9-5-11-20(26)15-18)29(24(30)31)22(28-25)14-13-17-7-3-2-4-8-17/h2-12,15-16,23H,13-14H2,1H3,(H,30,31)
InChIKeyOVQDXHFMOXAUJU-UHFFFAOYSA-N
XLogP5.95
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid?
The IUPAC name of 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid (CID 68572989) is 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid.
What is the SMILES notation for 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid?
The canonical SMILES for 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid is CC1(c2cccc(F)c2)N=C(CCc2ccccc2)N(C(=O)O)C1c1cccc(F)c1.
What is the InChIKey of 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid?
The InChIKey is OVQDXHFMOXAUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-25(19-10-6-12-21(27)16-19)23(18-9-5-11-20(26)15-18)29(24(30)31)22(28-25)14-13-17-7-3-2-4-8-17/h2-12,15-16,23H,13-14H2,1H3,(H,30,31).
What are the key properties of 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid?
4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid is sourced from PubChem (CID 68572989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).