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

C24H27F3N2O5 — CID 57414740

IUPAC2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(/C(CO)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C24H27F3N2O5/c25-24(26,27)20-5-1-18(2-6-20)15-34-29-22(14-30)19-3-7-21(8-4-19)33-16-23(31)28-13-17-9-11-32-12-10-17/h1-8,17,30H,9-16H2,(H,28,31)/b29-22+
InChIKeyPZEDRQUCNNGMKH-QUPMIFSKSA-N
MW480.48 g/mol
LogP3.54
Rot. Bonds10

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

2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414740) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414740
Molecular FormulaC24H27F3N2O5
Molecular Weight480.48 g/mol
Exact Mass480.19
IUPAC Name2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(/C(CO)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C24H27F3N2O5/c25-24(26,27)20-5-1-18(2-6-20)15-34-29-22(14-30)19-3-7-21(8-4-19)33-16-23(31)28-13-17-9-11-32-12-10-17/h1-8,17,30H,9-16H2,(H,28,31)/b29-22+
InChIKeyPZEDRQUCNNGMKH-QUPMIFSKSA-N
XLogP3.54
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414740) is 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is O=C(COc1ccc(/C(CO)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1.
What is the InChIKey of 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is PZEDRQUCNNGMKH-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H27F3N2O5/c25-24(26,27)20-5-1-18(2-6-20)15-34-29-22(14-30)19-3-7-21(8-4-19)33-16-23(31)28-13-17-9-11-32-12-10-17/h1-8,17,30H,9-16H2,(H,28,31)/b29-22+.
What are the key properties of 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 480.48 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-C-(hydroxymethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).