2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C30H31F3N2O4 — CID 57414331

IUPAC2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C30H31F3N2O4/c31-30(32,33)26-10-6-24(7-11-26)20-39-35-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)38-21-29(36)34-19-23-14-16-37-17-15-23/h1-13,23H,14-21H2,(H,34,36)/b35-28+
InChIKeyHLIKJQUJBBWNFK-AWQADKOQSA-N
MW540.58 g/mol
LogP5.79
Rot. Bonds11

About 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414331) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414331
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C30H31F3N2O4/c31-30(32,33)26-10-6-24(7-11-26)20-39-35-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)38-21-29(36)34-19-23-14-16-37-17-15-23/h1-13,23H,14-21H2,(H,34,36)/b35-28+
InChIKeyHLIKJQUJBBWNFK-AWQADKOQSA-N
XLogP5.79
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414331) is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is O=C(COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is HLIKJQUJBBWNFK-AWQADKOQSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c31-30(32,33)26-10-6-24(7-11-26)20-39-35-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)38-21-29(36)34-19-23-14-16-37-17-15-23/h1-13,23H,14-21H2,(H,34,36)/b35-28+.
What are the key properties of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 540.58 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).