3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal

C26H25F3N2O2 — CID 126659331

IUPAC3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1C(F)(F)F)c1ccc(CNCCC=O)cc1
InChIInChI=1S/C26H25F3N2O2/c1-19(21-10-8-20(9-11-21)17-30-14-5-15-32)31-33-18-24-13-12-23(16-25(24)26(27,28)29)22-6-3-2-4-7-22/h2-4,6-13,15-16,30H,5,14,17-18H2,1H3/b31-19+
InChIKeyUESZRXKDMWTSBY-ZCTHSVRISA-N
MW454.49 g/mol
LogP5.99
Rot. Bonds10

About 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal

3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal (PubChem CID 126659331) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal.

Molecular Properties

Compound Name3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
PubChem CID126659331
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1C(F)(F)F)c1ccc(CNCCC=O)cc1
InChIInChI=1S/C26H25F3N2O2/c1-19(21-10-8-20(9-11-21)17-30-14-5-15-32)31-33-18-24-13-12-23(16-25(24)26(27,28)29)22-6-3-2-4-7-22/h2-4,6-13,15-16,30H,5,14,17-18H2,1H3/b31-19+
InChIKeyUESZRXKDMWTSBY-ZCTHSVRISA-N
XLogP5.99
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
The IUPAC name of 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal (CID 126659331) is 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal.
What is the SMILES notation for 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
The canonical SMILES for 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal is C/C(=N\OCc1ccc(-c2ccccc2)cc1C(F)(F)F)c1ccc(CNCCC=O)cc1.
What is the InChIKey of 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
The InChIKey is UESZRXKDMWTSBY-ZCTHSVRISA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-19(21-10-8-20(9-11-21)17-30-14-5-15-32)31-33-18-24-13-12-23(16-25(24)26(27,28)29)22-6-3-2-4-7-22/h2-4,6-13,15-16,30H,5,14,17-18H2,1H3/b31-19+.
What are the key properties of 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal has a molecular weight of 454.49 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal is sourced from PubChem (CID 126659331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).