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

C29H29F3N2O4 — CID 90021226

IUPAC2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
SMILESCc1cc(C(Cc2ccccc2)=NOCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C29H29F3N2O4/c1-21-17-24(9-12-27(21)37-20-28(35)34-13-15-36-16-14-34)26(18-22-5-3-2-4-6-22)33-38-19-23-7-10-25(11-8-23)29(30,31)32/h2-12,17H,13-16,18-20H2,1H3
InChIKeyRBMCYMHHOFUETK-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.42
Rot. Bonds9

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

2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone (PubChem CID 90021226) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
PubChem CID90021226
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
SMILESCc1cc(C(Cc2ccccc2)=NOCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C29H29F3N2O4/c1-21-17-24(9-12-27(21)37-20-28(35)34-13-15-36-16-14-34)26(18-22-5-3-2-4-6-22)33-38-19-23-7-10-25(11-8-23)29(30,31)32/h2-12,17H,13-16,18-20H2,1H3
InChIKeyRBMCYMHHOFUETK-UHFFFAOYSA-N
XLogP5.42
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90020944
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 74370473
2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
CID 90021375
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237
2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528867
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
ethyl 2-[4-[(E)-C-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24949129
2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
CID 88921291

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone (CID 90021226) is 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone is Cc1cc(C(Cc2ccccc2)=NOCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone?
The InChIKey is RBMCYMHHOFUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-21-17-24(9-12-27(21)37-20-28(35)34-13-15-36-16-14-34)26(18-22-5-3-2-4-6-22)33-38-19-23-7-10-25(11-8-23)29(30,31)32/h2-12,17H,13-16,18-20H2,1H3.
What are the key properties of 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone?
2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 526.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 90021226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).