ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate

C19H19F3N4O3 — CID 123770471

IUPACethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
SMILES[H]/N=C(/COc1ccc(C(C)=NOCc2ccc(C(F)(F)F)cc2)cn1)O/C(C)=N/[H]
InChIInChI=1S/C19H19F3N4O3/c1-12(26-28-10-14-3-6-16(7-4-14)19(20,21)22)15-5-8-18(25-9-15)27-11-17(24)29-13(2)23/h3-9,23-24H,10-11H2,1-2H3/b23-13+,24-17-,26-12?
InChIKeyUBXMLRKJWMSXJW-CBIQPEPESA-N
MW408.38 g/mol
LogP4.41
Rot. Bonds7

About ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate

ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate (PubChem CID 123770471) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate.

Molecular Properties

Compound Nameethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
PubChem CID123770471
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Nameethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
SMILES[H]/N=C(/COc1ccc(C(C)=NOCc2ccc(C(F)(F)F)cc2)cn1)O/C(C)=N/[H]
InChIInChI=1S/C19H19F3N4O3/c1-12(26-28-10-14-3-6-16(7-4-14)19(20,21)22)15-5-8-18(25-9-15)27-11-17(24)29-13(2)23/h3-9,23-24H,10-11H2,1-2H3/b23-13+,24-17-,26-12?
InChIKeyUBXMLRKJWMSXJW-CBIQPEPESA-N
XLogP4.41
TPSA100.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134389236
1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
CID 118954280
ethanimidoyl 2-[(5-ethanimidoyl-2-pyridinyl)oxy]ethanimidate
CID 144887514
1-[6-[(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)methoxy]-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954181
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
N'-amino-2-[[5-[(E)-N-[(4-ethoxyphenyl)methoxy]-C-methylcarbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134388914
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
(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
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate?
The IUPAC name of ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate (CID 123770471) is ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate.
What is the SMILES notation for ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate?
The canonical SMILES for ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate is [H]/N=C(/COc1ccc(C(C)=NOCc2ccc(C(F)(F)F)cc2)cn1)O/C(C)=N/[H].
What is the InChIKey of ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate?
The InChIKey is UBXMLRKJWMSXJW-CBIQPEPESA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-12(26-28-10-14-3-6-16(7-4-14)19(20,21)22)15-5-8-18(25-9-15)27-11-17(24)29-13(2)23/h3-9,23-24H,10-11H2,1-2H3/b23-13+,24-17-,26-12?.
What are the key properties of ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate?
ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate has a molecular weight of 408.38 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate is sourced from PubChem (CID 123770471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).