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

C20H19FN2O4 — CID 70823842

IUPAC(4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
SMILESCCOC(=O)[C@@H]1N(c2ccc(F)cc2)C(c2ccccc2)=N[C@]1(C)C(=O)O
InChIInChI=1S/C20H19FN2O4/c1-3-27-18(24)16-20(2,19(25)26)22-17(13-7-5-4-6-8-13)23(16)15-11-9-14(21)10-12-15/h4-12,16H,3H2,1-2H3,(H,25,26)/t16-,20-/m0/s1
InChIKeyZODTUMOSUFZJBL-JXFKEZNVSA-N
MW370.38 g/mol
LogP2.87
Rot. Bonds5

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

(4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid (PubChem CID 70823842) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
PubChem CID70823842
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
SMILESCCOC(=O)[C@@H]1N(c2ccc(F)cc2)C(c2ccccc2)=N[C@]1(C)C(=O)O
InChIInChI=1S/C20H19FN2O4/c1-3-27-18(24)16-20(2,19(25)26)22-17(13-7-5-4-6-8-13)23(16)15-11-9-14(21)10-12-15/h4-12,16H,3H2,1-2H3,(H,25,26)/t16-,20-/m0/s1
InChIKeyZODTUMOSUFZJBL-JXFKEZNVSA-N
XLogP2.87
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid
CID 101253372
3-(3-ethoxy-3-oxopropyl)-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 10429853
ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 134391073
ethyl 1'-acetyl-3-(3-chlorophenyl)-2'-oxo-2-phenylspiro[4H-imidazole-5,3'-indole]-4-carboxylate
CID 172556786
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 3-benzyl-5-methyl-2-phenyl-4-pyridin-4-yl-4H-imidazole-5-carboxylate
CID 10069519
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 29021418
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid?
The IUPAC name of (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid (CID 70823842) is (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid?
The canonical SMILES for (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid is CCOC(=O)[C@@H]1N(c2ccc(F)cc2)C(c2ccccc2)=N[C@]1(C)C(=O)O.
What is the InChIKey of (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid?
The InChIKey is ZODTUMOSUFZJBL-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-3-27-18(24)16-20(2,19(25)26)22-17(13-7-5-4-6-8-13)23(16)15-11-9-14(21)10-12-15/h4-12,16H,3H2,1-2H3,(H,25,26)/t16-,20-/m0/s1.
What are the key properties of (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid?
(4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid has a molecular weight of 370.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 70823842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).