3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one

C19H14F3N3O3 — CID 88574061

IUPAC3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one
SMILESCC1(COc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)OC1=O
InChIInChI=1S/C19H14F3N3O3/c1-18(17(26)28-18)10-27-13-5-2-11(3-6-13)14-7-4-12(8-23-14)16-24-9-15(25-16)19(20,21)22/h2-9H,10H2,1H3,(H,24,25)
InChIKeyFMYNSLJDDBZIPM-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.85
Rot. Bonds5

About 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one

3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one (PubChem CID 88574061) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one.

Molecular Properties

Compound Name3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one
PubChem CID88574061
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one
SMILESCC1(COc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)OC1=O
InChIInChI=1S/C19H14F3N3O3/c1-18(17(26)28-18)10-27-13-5-2-11(3-6-13)14-7-4-12(8-23-14)16-24-9-15(25-16)19(20,21)22/h2-9H,10H2,1H3,(H,24,25)
InChIKeyFMYNSLJDDBZIPM-UHFFFAOYSA-N
XLogP3.85
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one?
The IUPAC name of 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one (CID 88574061) is 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one.
What is the SMILES notation for 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one?
The canonical SMILES for 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one is CC1(COc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)OC1=O.
What is the InChIKey of 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one?
The InChIKey is FMYNSLJDDBZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-18(17(26)28-18)10-27-13-5-2-11(3-6-13)14-7-4-12(8-23-14)16-24-9-15(25-16)19(20,21)22/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one?
3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one has a molecular weight of 389.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one is sourced from PubChem (CID 88574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).