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

C30H31F3N2O5 — CID 57414973

IUPAC2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESC1COCCC1CNC(=O)COC2=CC=C(C=C2)/C(=N/OCC3=CC=C(C=C3)OC(F)(F)F)/CC4=CC=CC=C4
InChIInChI=1S/C30H31F3N2O5/c31-30(32,33)40-27-10-6-24(7-11-27)20-39-35-28(18-22-4-2-1-3-5-22)25-8-12-26(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+
InChIKeyKFRWCKVFEPNJBA-AWQADKOQSA-N
MW556.60 g/mol
LogP6.40
Rot. Bonds12

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

2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414973) has the molecular formula C30H31F3N2O5 and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414973
Molecular FormulaC30H31F3N2O5
Molecular Weight556.60 g/mol
Exact Mass556.22
IUPAC Name2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESC1COCCC1CNC(=O)COC2=CC=C(C=C2)/C(=N/OCC3=CC=C(C=C3)OC(F)(F)F)/CC4=CC=CC=C4
InChIInChI=1S/C30H31F3N2O5/c31-30(32,33)40-27-10-6-24(7-11-27)20-39-35-28(18-22-4-2-1-3-5-22)25-8-12-26(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+
InChIKeyKFRWCKVFEPNJBA-AWQADKOQSA-N
XLogP6.40
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity768

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 56.40
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
Acetamide, N-cyclopentyl-2-(4-((hydroxyimino)methylphenyl)phenoxy)-
CID 9554209
Acetamide, N-cyclohexyl-2-(4-(1-(hydroxyimino)ethyl)phenoxy)-
CID 9554233
N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-phenoxyacetamide
CID 45187216
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414973) is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is C1COCCC1CNC(=O)COC2=CC=C(C=C2)/C(=N/OCC3=CC=C(C=C3)OC(F)(F)F)/CC4=CC=CC=C4.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is KFRWCKVFEPNJBA-AWQADKOQSA-N. The full InChI is InChI=1S/C30H31F3N2O5/c31-30(32,33)40-27-10-6-24(7-11-27)20-39-35-28(18-22-4-2-1-3-5-22)25-8-12-26(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-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 556.60 g/mol, XLogP of 6.40, 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]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).