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

C31H33F3N2O5 — CID 57414972

IUPAC2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCC1=C(C=CC(=C1)/C(=N/OCC2=CC=C(C=C2)OC(F)(F)F)/CC3=CC=CC=C3)OCC(=O)NCC4CCOCC4
InChIInChI=1S/C31H33F3N2O5/c1-22-17-26(9-12-29(22)39-21-30(37)35-19-24-13-15-38-16-14-24)28(18-23-5-3-2-4-6-23)36-40-20-25-7-10-27(11-8-25)41-31(32,33)34/h2-12,17,24H,13-16,18-21H2,1H3,(H,35,37)/b36-28+
InChIKeyGNALAPQNUGCQQR-FDEZRRJOSA-N
MW570.60 g/mol
LogP6.70
Rot. Bonds12

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

2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414972) has the molecular formula C31H33F3N2O5 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414972
Molecular FormulaC31H33F3N2O5
Molecular Weight570.60 g/mol
Exact Mass570.23
IUPAC Name2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCC1=C(C=CC(=C1)/C(=N/OCC2=CC=C(C=C2)OC(F)(F)F)/CC3=CC=CC=C3)OCC(=O)NCC4CCOCC4
InChIInChI=1S/C31H33F3N2O5/c1-22-17-26(9-12-29(22)39-21-30(37)35-19-24-13-15-38-16-14-24)28(18-23-5-3-2-4-6-23)36-40-20-25-7-10-27(11-8-25)41-31(32,33)34/h2-12,17,24H,13-16,18-21H2,1H3,(H,35,37)/b36-28+
InChIKeyGNALAPQNUGCQQR-FDEZRRJOSA-N
XLogP6.70
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity806

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

Acetamide, N-cyclohexyl-2-(4-((hydroxyimino)phenylmethyl)phenoxy)-
CID 9554208
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414330
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414331
2-[4-[(E)-C-benzyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414332
2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414334
N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide
CID 57414468
2-[4-[(Z)-C-(methoxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414739
2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414740
2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414858
2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414859
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414972) is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide is CC1=C(C=CC(=C1)/C(=N/OCC2=CC=C(C=C2)OC(F)(F)F)/CC3=CC=CC=C3)OCC(=O)NCC4CCOCC4.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is GNALAPQNUGCQQR-FDEZRRJOSA-N. The full InChI is InChI=1S/C31H33F3N2O5/c1-22-17-26(9-12-29(22)39-21-30(37)35-19-24-13-15-38-16-14-24)28(18-23-5-3-2-4-6-23)36-40-20-25-7-10-27(11-8-25)41-31(32,33)34/h2-12,17,24H,13-16,18-21H2,1H3,(H,35,37)/b36-28+.
What are the key properties of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 570.60 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).