ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate

C19H19F3N2O3 — CID 177129070

IUPACethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cn1)Cc1ccccc1C
InChIInChI=1S/C19H19F3N2O3/c1-3-27-18(26)17(25)24(11-14-7-5-4-6-13(14)2)12-16-9-8-15(10-23-16)19(20,21)22/h4-10H,3,11-12H2,1-2H3
InChIKeyOQXXWSKAYGZHPY-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.50
Rot. Bonds5

About ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate

ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate (PubChem CID 177129070) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
PubChem CID177129070
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Nameethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cn1)Cc1ccccc1C
InChIInChI=1S/C19H19F3N2O3/c1-3-27-18(26)17(25)24(11-14-7-5-4-6-13(14)2)12-16-9-8-15(10-23-16)19(20,21)22/h4-10H,3,11-12H2,1-2H3
InChIKeyOQXXWSKAYGZHPY-UHFFFAOYSA-N
XLogP3.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
N'-(2-methoxyethyl)-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
CID 169111998
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate
CID 169112005
N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122993
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465
2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate
CID 169111939
3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287622
2-(5-amino-2-pyridinyl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride
CID 120617349
2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
CID 169111321
2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
CID 169111883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate (CID 177129070) is ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cn1)Cc1ccccc1C.
What is the InChIKey of ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?
The InChIKey is OQXXWSKAYGZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-3-27-18(26)17(25)24(11-14-7-5-4-6-13(14)2)12-16-9-8-15(10-23-16)19(20,21)22/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?
ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate has a molecular weight of 380.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 177129070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).