(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid

C25H21FN2O4 — CID 101253372

IUPAC(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid
SMILESCCOC(=O)[C@H]1N(c2ccc(F)cc2)C(c2ccccc2)=N[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C25H21FN2O4/c1-2-32-23(29)21-25(24(30)31,18-11-7-4-8-12-18)27-22(17-9-5-3-6-10-17)28(21)20-15-13-19(26)14-16-20/h3-16,21H,2H2,1H3,(H,30,31)/t21-,25-/m1/s1
InChIKeyKDHVYKWNEOSCAA-PXDATVDWSA-N
MW432.45 g/mol
LogP4.00
Rot. Bonds6

About (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid

(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid (PubChem CID 101253372) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid
PubChem CID101253372
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid
SMILESCCOC(=O)[C@H]1N(c2ccc(F)cc2)C(c2ccccc2)=N[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C25H21FN2O4/c1-2-32-23(29)21-25(24(30)31,18-11-7-4-8-12-18)27-22(17-9-5-3-6-10-17)28(21)20-15-13-19(26)14-16-20/h3-16,21H,2H2,1H3,(H,30,31)/t21-,25-/m1/s1
InChIKeyKDHVYKWNEOSCAA-PXDATVDWSA-N
XLogP4.00
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid?
The IUPAC name of (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid (CID 101253372) is (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid?
The canonical SMILES for (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid is CCOC(=O)[C@H]1N(c2ccc(F)cc2)C(c2ccccc2)=N[C@]1(C(=O)O)c1ccccc1.
What is the InChIKey of (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid?
The InChIKey is KDHVYKWNEOSCAA-PXDATVDWSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-2-32-23(29)21-25(24(30)31,18-11-7-4-8-12-18)27-22(17-9-5-3-6-10-17)28(21)20-15-13-19(26)14-16-20/h3-16,21H,2H2,1H3,(H,30,31)/t21-,25-/m1/s1.
What are the key properties of (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid?
(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 101253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).