3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C23H30F3N3O5 — CID 177029925

IUPAC3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(N(C)c2c(C(F)(F)F)ccn(C)c2=O)c1
InChIInChI=1S/C15H15F3N2O.C8H15NO4/c1-10-5-4-6-11(9-10)20(3)13-12(15(16,17)18)7-8-19(2)14(13)21;1-8(2,3)13-7(11)9-5-6(10)12-4/h4-9H,1-3H3;5H2,1-4H3,(H,9,11)
InChIKeyYUBRGKRRTOXIIR-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.16
Rot. Bonds4

About 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 177029925) has the molecular formula C23H30F3N3O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID177029925
Molecular FormulaC23H30F3N3O5
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Name3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(N(C)c2c(C(F)(F)F)ccn(C)c2=O)c1
InChIInChI=1S/C15H15F3N2O.C8H15NO4/c1-10-5-4-6-11(9-10)20(3)13-12(15(16,17)18)7-8-19(2)14(13)21;1-8(2,3)13-7(11)9-5-6(10)12-4/h4-9H,1-3H3;5H2,1-4H3,(H,9,11)
InChIKeyYUBRGKRRTOXIIR-UHFFFAOYSA-N
XLogP4.16
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 177029925) is 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(N(C)c2c(C(F)(F)F)ccn(C)c2=O)c1.
What is the InChIKey of 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is YUBRGKRRTOXIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O.C8H15NO4/c1-10-5-4-6-11(9-10)20(3)13-12(15(16,17)18)7-8-19(2)14(13)21;1-8(2,3)13-7(11)9-5-6(10)12-4/h4-9H,1-3H3;5H2,1-4H3,(H,9,11).
What are the key properties of 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 485.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 177029925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).