ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate

C26H25F3N2O4 — CID 67459069

IUPACethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(C)=O)c[n+]([O-])c1
InChIInChI=1S/C26H25F3N2O4/c1-3-35-25(33)12-20-11-21(17-31(34)15-20)24-10-9-23(26(27,28)29)13-22(24)16-30(18(2)32)14-19-7-5-4-6-8-19/h4-11,13,15,17H,3,12,14,16H2,1-2H3
InChIKeyUSRBGDVJOBDPBO-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.66
Rot. Bonds8

About ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate

ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate (PubChem CID 67459069) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate
PubChem CID67459069
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nameethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(C)=O)c[n+]([O-])c1
InChIInChI=1S/C26H25F3N2O4/c1-3-35-25(33)12-20-11-21(17-31(34)15-20)24-10-9-23(26(27,28)29)13-22(24)16-30(18(2)32)14-19-7-5-4-6-8-19/h4-11,13,15,17H,3,12,14,16H2,1-2H3
InChIKeyUSRBGDVJOBDPBO-UHFFFAOYSA-N
XLogP4.66
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66605234
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 67212684
benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate
CID 68640788
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 44539529
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 70902045
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 24771790
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate (CID 67459069) is ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(C)=O)c[n+]([O-])c1.
What is the InChIKey of ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate?
The InChIKey is USRBGDVJOBDPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-3-35-25(33)12-20-11-21(17-31(34)15-20)24-10-9-23(26(27,28)29)13-22(24)16-30(18(2)32)14-19-7-5-4-6-8-19/h4-11,13,15,17H,3,12,14,16H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate?
ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate has a molecular weight of 486.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate is sourced from PubChem (CID 67459069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).