1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione

C20H18F3N3O4 — CID 118954280

IUPAC1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCN2C(=O)CCC2=O)nc1
InChIInChI=1S/C20H18F3N3O4/c1-13(25-30-11-14-2-5-16(6-3-14)20(21,22)23)15-4-7-17(24-10-15)29-12-26-18(27)8-9-19(26)28/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVEMPRIFMTRPJEU-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.53
Rot. Bonds7

About 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione

1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione (PubChem CID 118954280) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
PubChem CID118954280
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCN2C(=O)CCC2=O)nc1
InChIInChI=1S/C20H18F3N3O4/c1-13(25-30-11-14-2-5-16(6-3-14)20(21,22)23)15-4-7-17(24-10-15)29-12-26-18(27)8-9-19(26)28/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVEMPRIFMTRPJEU-UHFFFAOYSA-N
XLogP3.53
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118238893
1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134389236
1-[6-[(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)methoxy]-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954181
ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
CID 123770471
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802
(E)-1-(4-prop-2-ynoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954273
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
CID 118954275
(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 134389241

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione (CID 118954280) is 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione is CC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCN2C(=O)CCC2=O)nc1.
What is the InChIKey of 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione?
The InChIKey is VEMPRIFMTRPJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-13(25-30-11-14-2-5-16(6-3-14)20(21,22)23)15-4-7-17(24-10-15)29-12-26-18(27)8-9-19(26)28/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione?
1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione has a molecular weight of 421.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).