4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

C26H20F5N3O — CID 171635723

IUPAC4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
SMILESC=C(CCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)c1C
InChIInChI=1S/C26H20F5N3O/c1-15(6-7-17-10-18(27)12-19(28)11-17)21-4-3-5-23(16(21)2)35-20-8-9-32-22(13-20)25-33-14-24(34-25)26(29,30)31/h3-5,8-14H,1,6-7H2,2H3,(H,33,34)
InChIKeyRDXKKPVLQNWNMF-UHFFFAOYSA-N
MW485.46 g/mol
LogP7.52
Rot. Bonds7

About 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine (PubChem CID 171635723) has the molecular formula C26H20F5N3O and a molecular weight of 485.46 g/mol. Its IUPAC name is 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine.

Molecular Properties

Compound Name4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
PubChem CID171635723
Molecular FormulaC26H20F5N3O
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
SMILESC=C(CCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)c1C
InChIInChI=1S/C26H20F5N3O/c1-15(6-7-17-10-18(27)12-19(28)11-17)21-4-3-5-23(16(21)2)35-20-8-9-32-22(13-20)25-33-14-24(34-25)26(29,30)31/h3-5,8-14H,1,6-7H2,2H3,(H,33,34)
InChIKeyRDXKKPVLQNWNMF-UHFFFAOYSA-N
XLogP7.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The IUPAC name of 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine (CID 171635723) is 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine.
What is the SMILES notation for 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The canonical SMILES for 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine is C=C(CCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)c1C.
What is the InChIKey of 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The InChIKey is RDXKKPVLQNWNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N3O/c1-15(6-7-17-10-18(27)12-19(28)11-17)21-4-3-5-23(16(21)2)35-20-8-9-32-22(13-20)25-33-14-24(34-25)26(29,30)31/h3-5,8-14H,1,6-7H2,2H3,(H,33,34).
What are the key properties of 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine has a molecular weight of 485.46 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,5-difluorophenyl)but-1-en-2-yl]-2-methylphenoxy]-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine is sourced from PubChem (CID 171635723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).