2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone

C28H27F3N2O5 — CID 90020944

IUPAC2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(OC(F)(F)F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)38-25-10-6-22(7-11-25)19-37-32-26(18-21-4-2-1-3-5-21)23-8-12-24(13-9-23)36-20-27(34)33-14-16-35-17-15-33/h1-13H,14-20H2
InChIKeyAEAWIFQBZBXVKL-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.99
Rot. Bonds10

About 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone

2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 90020944) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID90020944
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(OC(F)(F)F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)38-25-10-6-22(7-11-25)19-37-32-26(18-21-4-2-1-3-5-21)23-8-12-24(13-9-23)36-20-27(34)33-14-16-35-17-15-33/h1-13H,14-20H2
InChIKeyAEAWIFQBZBXVKL-UHFFFAOYSA-N
XLogP4.99
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
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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Related Compounds

2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
CID 90021375
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617
2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone
CID 72945957
2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528633
2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
CID 140667173
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
CID 90021317
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
8-[2-[4-[(Z)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72945008
8-[2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90020741
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone (CID 90020944) is 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone is O=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(OC(F)(F)F)cc2)cc1)N1CCOCC1.
What is the InChIKey of 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is AEAWIFQBZBXVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c29-28(30,31)38-25-10-6-22(7-11-25)19-37-32-26(18-21-4-2-1-3-5-21)23-8-12-24(13-9-23)36-20-27(34)33-14-16-35-17-15-33/h1-13H,14-20H2.
What are the key properties of 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 528.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 90020944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).