2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate

C17H13ClF4N2O3 — CID 169111883

IUPAC2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
SMILESO=C(OCC(F)(F)F)C(=O)N(Cc1ccccn1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClF4N2O3/c18-14-7-12(19)5-4-11(14)8-24(9-13-3-1-2-6-23-13)15(25)16(26)27-10-17(20,21)22/h1-7H,8-10H2
InChIKeyAMIUTODZLMFSDR-UHFFFAOYSA-N
MW404.75 g/mol
LogP3.51
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate (PubChem CID 169111883) has the molecular formula C17H13ClF4N2O3 and a molecular weight of 404.75 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
PubChem CID169111883
Molecular FormulaC17H13ClF4N2O3
Molecular Weight404.75 g/mol
Exact Mass404.06
IUPAC Name2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
SMILESO=C(OCC(F)(F)F)C(=O)N(Cc1ccccn1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClF4N2O3/c18-14-7-12(19)5-4-11(14)8-24(9-13-3-1-2-6-23-13)15(25)16(26)27-10-17(20,21)22/h1-7H,8-10H2
InChIKeyAMIUTODZLMFSDR-UHFFFAOYSA-N
XLogP3.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate (CID 169111883) is 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate is O=C(OCC(F)(F)F)C(=O)N(Cc1ccccn1)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The InChIKey is AMIUTODZLMFSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O3/c18-14-7-12(19)5-4-11(14)8-24(9-13-3-1-2-6-23-13)15(25)16(26)27-10-17(20,21)22/h1-7H,8-10H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate has a molecular weight of 404.75 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2-chloro-4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate is sourced from PubChem (CID 169111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).