methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate

C18H12Cl3F2N3O2 — CID 90167493

IUPACmethyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12Cl3F2N3O2/c1-28-18(27)15-14(16(22)23)25-17(9-4-12(20)7-24-6-9)26(15)8-10-5-11(19)2-3-13(10)21/h2-7,16H,8H2,1H3
InChIKeyVBOKPLZKZOVWLX-UHFFFAOYSA-N
MW446.67 g/mol
LogP5.68
Rot. Bonds5

About methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate

methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate (PubChem CID 90167493) has the molecular formula C18H12Cl3F2N3O2 and a molecular weight of 446.67 g/mol. Its IUPAC name is methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate
PubChem CID90167493
Molecular FormulaC18H12Cl3F2N3O2
Molecular Weight446.67 g/mol
Exact Mass445.00
IUPAC Namemethyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12Cl3F2N3O2/c1-28-18(27)15-14(16(22)23)25-17(9-4-12(20)7-24-6-9)26(15)8-10-5-11(19)2-3-13(10)21/h2-7,16H,8H2,1H3
InChIKeyVBOKPLZKZOVWLX-UHFFFAOYSA-N
XLogP5.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate?
The IUPAC name of methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate (CID 90167493) is methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate is COC(=O)c1c(C(F)F)nc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate?
The InChIKey is VBOKPLZKZOVWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F2N3O2/c1-28-18(27)15-14(16(22)23)25-17(9-4-12(20)7-24-6-9)26(15)8-10-5-11(19)2-3-13(10)21/h2-7,16H,8H2,1H3.
What are the key properties of methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate?
methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate has a molecular weight of 446.67 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-3-pyridinyl)-3-[(2,5-dichlorophenyl)methyl]-5-(difluoromethyl)imidazole-4-carboxylate is sourced from PubChem (CID 90167493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).