methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate

C23H19ClFN3O2 — CID 25094260

IUPACmethyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(Cc2cccnc2)C1c1ccc(Cl)cc1F
InChIInChI=1S/C23H19ClFN3O2/c1-30-22(29)23(17-7-3-2-4-8-17)21(19-10-9-18(24)12-20(19)25)28(15-27-23)14-16-6-5-11-26-13-16/h2-13,15,21H,14H2,1H3
InChIKeyDKKDQCBOTJUHTE-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.53
Rot. Bonds5

About methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate

methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate (PubChem CID 25094260) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate
PubChem CID25094260
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Namemethyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(Cc2cccnc2)C1c1ccc(Cl)cc1F
InChIInChI=1S/C23H19ClFN3O2/c1-30-22(29)23(17-7-3-2-4-8-17)21(19-10-9-18(24)12-20(19)25)28(15-27-23)14-16-6-5-11-26-13-16/h2-13,15,21H,14H2,1H3
InChIKeyDKKDQCBOTJUHTE-UHFFFAOYSA-N
XLogP4.53
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate with MolForge

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Related Compounds

methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 70643384
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1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
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CID 97207767
N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108510
(1R)-2,2-diphenyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 683234
1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
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(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579794
1-(4-chloro-2-fluorophenyl)-N-methyl-3-pyridin-3-ylpropan-2-amine
CID 114855478
N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
CID 50818526
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate (CID 25094260) is methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate is COC(=O)C1(c2ccccc2)N=CN(Cc2cccnc2)C1c1ccc(Cl)cc1F.
What is the InChIKey of methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate?
The InChIKey is DKKDQCBOTJUHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-30-22(29)23(17-7-3-2-4-8-17)21(19-10-9-18(24)12-20(19)25)28(15-27-23)14-16-6-5-11-26-13-16/h2-13,15,21H,14H2,1H3.
What are the key properties of methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate?
methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25094260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).