5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine

C21H20ClF2N3O — CID 161033391

IUPAC5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine
SMILESCc1ccc(COc2ccc(-c3nc(C4CC(F)(F)C4)[nH]c3Cl)cc2C)cn1
InChIInChI=1S/C21H20ClF2N3O/c1-12-7-15(5-6-17(12)28-11-14-4-3-13(2)25-10-14)18-19(22)27-20(26-18)16-8-21(23,24)9-16/h3-7,10,16H,8-9,11H2,1-2H3,(H,26,27)
InChIKeyTZXRQEKRPXYNPD-UHFFFAOYSA-N
MW403.86 g/mol
LogP5.83
Rot. Bonds5

About 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine

5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine (PubChem CID 161033391) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine
PubChem CID161033391
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine
SMILESCc1ccc(COc2ccc(-c3nc(C4CC(F)(F)C4)[nH]c3Cl)cc2C)cn1
InChIInChI=1S/C21H20ClF2N3O/c1-12-7-15(5-6-17(12)28-11-14-4-3-13(2)25-10-14)18-19(22)27-20(26-18)16-8-21(23,24)9-16/h3-7,10,16H,8-9,11H2,1-2H3,(H,26,27)
InChIKeyTZXRQEKRPXYNPD-UHFFFAOYSA-N
XLogP5.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.86
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine
CID 159863449
5-[[4-[5-(4-fluorophenyl)-1H-pyrrol-3-yl]-2-methylphenoxy]methyl]-2-methylpyridine
CID 58510088
2-[[4-(5-chloro-2-cyclobutyl-1H-imidazol-4-yl)-2-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304519
5-[[4-[2-(4,4-difluorocyclohexyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-methylpyridine
CID 147762774
5-[(2,2-dichlorocyclopropyl)methyl]-2-methylpyridine
CID 58520622
5-[[2-chloro-4-(2,4-difluorophenoxy)phenoxy]methyl]-2-methylpyridine
CID 19875991
2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304542
3-chloro-2-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]imidazo[1,2-a]pyridine
CID 58191903
5-[(2,4-dimethylphenoxy)methyl]-N-methylpyridin-2-amine
CID 62193335
ethane;2-methyl-5-(propan-2-yloxymethyl)pyridine
CID 171518990
5-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 57434362
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
CID 129304080

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine?
The IUPAC name of 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine (CID 161033391) is 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine.
What is the SMILES notation for 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine?
The canonical SMILES for 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine is Cc1ccc(COc2ccc(-c3nc(C4CC(F)(F)C4)[nH]c3Cl)cc2C)cn1.
What is the InChIKey of 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine?
The InChIKey is TZXRQEKRPXYNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c1-12-7-15(5-6-17(12)28-11-14-4-3-13(2)25-10-14)18-19(22)27-20(26-18)16-8-21(23,24)9-16/h3-7,10,16H,8-9,11H2,1-2H3,(H,26,27).
What are the key properties of 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine?
5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine has a molecular weight of 403.86 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine is sourced from PubChem (CID 161033391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).