N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide

C25H25F3N2O5 — CID 140667162

IUPACN-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide
SMILESO=C(COc1ccc2c(c1)OCCC2=NOCc1ccc(C(F)(F)F)cc1)NCC1=CCOCC1
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)19-3-1-18(2-4-19)15-35-30-22-9-12-33-23-13-20(5-6-21(22)23)34-16-24(31)29-14-17-7-10-32-11-8-17/h1-7,13H,8-12,14-16H2,(H,29,31)
InChIKeyUOAFURJIBSMPHZ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.25
Rot. Bonds8

About N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide

N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide (PubChem CID 140667162) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide
PubChem CID140667162
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC NameN-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide
SMILESO=C(COc1ccc2c(c1)OCCC2=NOCc1ccc(C(F)(F)F)cc1)NCC1=CCOCC1
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)19-3-1-18(2-4-19)15-35-30-22-9-12-33-23-13-20(5-6-21(22)23)34-16-24(31)29-14-17-7-10-32-11-8-17/h1-7,13H,8-12,14-16H2,(H,29,31)
InChIKeyUOAFURJIBSMPHZ-UHFFFAOYSA-N
XLogP4.25
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414972
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 N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide?
The IUPAC name of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide (CID 140667162) is N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide is O=C(COc1ccc2c(c1)OCCC2=NOCc1ccc(C(F)(F)F)cc1)NCC1=CCOCC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide?
The InChIKey is UOAFURJIBSMPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c26-25(27,28)19-3-1-18(2-4-19)15-35-30-22-9-12-33-23-13-20(5-6-21(22)23)34-16-24(31)29-14-17-7-10-32-11-8-17/h1-7,13H,8-12,14-16H2,(H,29,31).
What are the key properties of N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide?
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide has a molecular weight of 490.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide is sourced from PubChem (CID 140667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).