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

C21H18F5N3O2 — CID 129304136

IUPAC5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine
SMILESCOc1cc(OCc2ccc(C(F)(F)F)nc2)ccc1-c1cnc(C2CC(F)(F)C2)[nH]1
InChIInChI=1S/C21H18F5N3O2/c1-30-17-6-14(31-11-12-2-5-18(27-9-12)21(24,25)26)3-4-15(17)16-10-28-19(29-16)13-7-20(22,23)8-13/h2-6,9-10,13H,7-8,11H2,1H3,(H,28,29)
InChIKeyBUVGLHKQIQECSN-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.59
Rot. Bonds6

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

5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine (PubChem CID 129304136) has the molecular formula C21H18F5N3O2 and a molecular weight of 439.38 g/mol. Its IUPAC name is 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine
PubChem CID129304136
Molecular FormulaC21H18F5N3O2
Molecular Weight439.38 g/mol
Exact Mass439.13
IUPAC Name5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine
SMILESCOc1cc(OCc2ccc(C(F)(F)F)nc2)ccc1-c1cnc(C2CC(F)(F)C2)[nH]1
InChIInChI=1S/C21H18F5N3O2/c1-30-17-6-14(31-11-12-2-5-18(27-9-12)21(24,25)26)3-4-15(17)16-10-28-19(29-16)13-7-20(22,23)8-13/h2-6,9-10,13H,7-8,11H2,1H3,(H,28,29)
InChIKeyBUVGLHKQIQECSN-UHFFFAOYSA-N
XLogP5.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[2-(4,4-difluorocyclohexyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-methylpyridine
CID 147762774
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine
CID 148581177
5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine
CID 167148976
2-fluoro-5-[5-[2-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-1H-imidazol-2-yl]pyridine
CID 129304135
5-[2-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 88881339
5-(2-methoxy-4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 58510131
3-fluoro-2-[[4-[2-(6-fluoro-2,3-dihydropyridin-3-yl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304579
5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)pyridine
CID 59391394
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
CID 129304080
5-(2-methoxy-4-phenylmethoxyphenyl)-2-phenyl-1H-imidazole;hydrochloride
CID 158418618
5-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]-2-(3,5-dichlorophenyl)-1H-imidazole;hydrochloride
CID 161435087
2-fluoro-5-[5-[2-methoxy-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]phenyl]-1H-imidazol-2-yl]pyridine
CID 146407295

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine (CID 129304136) is 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine is COc1cc(OCc2ccc(C(F)(F)F)nc2)ccc1-c1cnc(C2CC(F)(F)C2)[nH]1.
What is the InChIKey of 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine?
The InChIKey is BUVGLHKQIQECSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O2/c1-30-17-6-14(31-11-12-2-5-18(27-9-12)21(24,25)26)3-4-15(17)16-10-28-19(29-16)13-7-20(22,23)8-13/h2-6,9-10,13H,7-8,11H2,1H3,(H,28,29).
What are the key properties of 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine?
5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine has a molecular weight of 439.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 129304136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).