2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate

C20H19F3N2O4 — CID 169111939

IUPAC2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate
SMILESO=C(OCC(F)(F)F)C(=O)N(Cc1ccccn1)Cc1cccc2c1CCCO2
InChIInChI=1S/C20H19F3N2O4/c21-20(22,23)13-29-19(27)18(26)25(12-15-6-1-2-9-24-15)11-14-5-3-8-17-16(14)7-4-10-28-17/h1-3,5-6,8-9H,4,7,10-13H2
InChIKeyLZRQGHOJHIOPAO-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.04
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate (PubChem CID 169111939) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate
PubChem CID169111939
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate
SMILESO=C(OCC(F)(F)F)C(=O)N(Cc1ccccn1)Cc1cccc2c1CCCO2
InChIInChI=1S/C20H19F3N2O4/c21-20(22,23)13-29-19(27)18(26)25(12-15-6-1-2-9-24-15)11-14-5-3-8-17-16(14)7-4-10-28-17/h1-3,5-6,8-9H,4,7,10-13H2
InChIKeyLZRQGHOJHIOPAO-UHFFFAOYSA-N
XLogP3.04
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
CID 169111883
ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
CID 177129070
ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
CID 169111911
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 42794220
3-[(2-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121499245
5-bromo-3,4-dihydro-2H-chromene
CID 22009964
2-methyl-N-(pyridin-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 75379624
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 60863461
2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169113310
2-(1,3-dioxan-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)ethanamine
CID 66475134
2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 95129192
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate (CID 169111939) is 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate is O=C(OCC(F)(F)F)C(=O)N(Cc1ccccn1)Cc1cccc2c1CCCO2.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The InChIKey is LZRQGHOJHIOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c21-20(22,23)13-29-19(27)18(26)25(12-15-6-1-2-9-24-15)11-14-5-3-8-17-16(14)7-4-10-28-17/h1-3,5-6,8-9H,4,7,10-13H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate has a molecular weight of 408.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[3,4-dihydro-2H-chromen-5-ylmethyl(pyridin-2-ylmethyl)amino]-2-oxoacetate is sourced from PubChem (CID 169111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).