ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C17H19ClF3N3O3 — CID 1486683

IUPACethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)CC1
InChIInChI=1S/C17H19ClF3N3O3/c1-3-27-16(26)12-4-5-14(25)24(10(12)2)7-6-22-15-13(18)8-11(9-23-15)17(19,20)21/h8-9H,3-7H2,1-2H3,(H,22,23)
InChIKeyGLOFOKDGZNDDJY-UHFFFAOYSA-N
MW405.80 g/mol
LogP3.63
Rot. Bonds6

About ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 1486683) has the molecular formula C17H19ClF3N3O3 and a molecular weight of 405.80 g/mol. Its IUPAC name is ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID1486683
Molecular FormulaC17H19ClF3N3O3
Molecular Weight405.80 g/mol
Exact Mass405.11
IUPAC Nameethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)CC1
InChIInChI=1S/C17H19ClF3N3O3/c1-3-27-16(26)12-4-5-14(25)24(10(12)2)7-6-22-15-13(18)8-11(9-23-15)17(19,20)21/h8-9H,3-7H2,1-2H3,(H,22,23)
InChIKeyGLOFOKDGZNDDJY-UHFFFAOYSA-N
XLogP3.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 1486683) is ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)CC1.
What is the InChIKey of ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GLOFOKDGZNDDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O3/c1-3-27-16(26)12-4-5-14(25)24(10(12)2)7-6-22-15-13(18)8-11(9-23-15)17(19,20)21/h8-9H,3-7H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 405.80 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 1486683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).