2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate

C17H14Cl3F3N2O2 — CID 158730387

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate
SMILESCN(CCOC(=O)Cc1cc(Cl)cc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H14Cl3F3N2O2/c1-25(16-14(20)7-11(9-24-16)17(21,22)23)2-3-27-15(26)6-10-4-12(18)8-13(19)5-10/h4-5,7-9H,2-3,6H2,1H3
InChIKeyILAGSXJEYSVDKW-UHFFFAOYSA-N
MW441.66 g/mol
LogP5.28
Rot. Bonds6

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate (PubChem CID 158730387) has the molecular formula C17H14Cl3F3N2O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate
PubChem CID158730387
Molecular FormulaC17H14Cl3F3N2O2
Molecular Weight441.66 g/mol
Exact Mass440.01
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate
SMILESCN(CCOC(=O)Cc1cc(Cl)cc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H14Cl3F3N2O2/c1-25(16-14(20)7-11(9-24-16)17(21,22)23)2-3-27-15(26)6-10-4-12(18)8-13(19)5-10/h4-5,7-9H,2-3,6H2,1H3
InChIKeyILAGSXJEYSVDKW-UHFFFAOYSA-N
XLogP5.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate (CID 158730387) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate is CN(CCOC(=O)Cc1cc(Cl)cc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate?
The InChIKey is ILAGSXJEYSVDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3F3N2O2/c1-25(16-14(20)7-11(9-24-16)17(21,22)23)2-3-27-15(26)6-10-4-12(18)8-13(19)5-10/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate has a molecular weight of 441.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate is sourced from PubChem (CID 158730387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).