2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine

C21H17F6N3O2 — CID 129304080

IUPAC2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
SMILESCOc1cc(-c2cnc(C3CC(F)(F)C3)[nH]2)ccc1OCc1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H17F6N3O2/c1-31-18-4-11(15-9-29-19(30-15)12-6-20(23,24)7-12)2-3-17(18)32-10-16-14(22)5-13(8-28-16)21(25,26)27/h2-5,8-9,12H,6-7,10H2,1H3,(H,29,30)
InChIKeyIIIIZMADKZBDHC-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.73
Rot. Bonds6

About 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine

2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine (PubChem CID 129304080) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
PubChem CID129304080
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
SMILESCOc1cc(-c2cnc(C3CC(F)(F)C3)[nH]2)ccc1OCc1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H17F6N3O2/c1-31-18-4-11(15-9-29-19(30-15)12-6-20(23,24)7-12)2-3-17(18)32-10-16-14(22)5-13(8-28-16)21(25,26)27/h2-5,8-9,12H,6-7,10H2,1H3,(H,29,30)
InChIKeyIIIIZMADKZBDHC-UHFFFAOYSA-N
XLogP5.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine (CID 129304080) is 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine is COc1cc(-c2cnc(C3CC(F)(F)C3)[nH]2)ccc1OCc1ncc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?
The InChIKey is IIIIZMADKZBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-31-18-4-11(15-9-29-19(30-15)12-6-20(23,24)7-12)2-3-17(18)32-10-16-14(22)5-13(8-28-16)21(25,26)27/h2-5,8-9,12H,6-7,10H2,1H3,(H,29,30).
What are the key properties of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine has a molecular weight of 457.37 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 129304080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).