2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate

C17H14F5N3O3 — CID 169112005

IUPAC2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate
SMILESCc1cc(F)cnc1CN(Cc1ccc(F)cn1)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C17H14F5N3O3/c1-10-4-12(19)6-24-14(10)8-25(7-13-3-2-11(18)5-23-13)15(26)16(27)28-9-17(20,21)22/h2-6H,7-9H2,1H3
InChIKeyCLJOESQKLCGWRR-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.70
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate (PubChem CID 169112005) has the molecular formula C17H14F5N3O3 and a molecular weight of 403.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate
PubChem CID169112005
Molecular FormulaC17H14F5N3O3
Molecular Weight403.31 g/mol
Exact Mass403.10
IUPAC Name2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate
SMILESCc1cc(F)cnc1CN(Cc1ccc(F)cn1)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C17H14F5N3O3/c1-10-4-12(19)6-24-14(10)8-25(7-13-3-2-11(18)5-23-13)15(26)16(27)28-9-17(20,21)22/h2-6H,7-9H2,1H3
InChIKeyCLJOESQKLCGWRR-UHFFFAOYSA-N
XLogP2.70
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate (CID 169112005) is 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate is Cc1cc(F)cnc1CN(Cc1ccc(F)cn1)C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate?
The InChIKey is CLJOESQKLCGWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O3/c1-10-4-12(19)6-24-14(10)8-25(7-13-3-2-11(18)5-23-13)15(26)16(27)28-9-17(20,21)22/h2-6H,7-9H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate has a molecular weight of 403.31 g/mol, XLogP of 2.70, 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-[(5-fluoro-3-methyl-2-pyridinyl)methyl-[(5-fluoro-2-pyridinyl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 169112005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).