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

C23H29F3N2O5 — CID 177030652

IUPAC1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cc2c(C(F)(F)F)ccn(C)c2=O)c1
InChIInChI=1S/C15H14F3NO.C8H15NO4/c1-10-4-3-5-11(8-10)9-12-13(15(16,17)18)6-7-19(2)14(12)20;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-8H,9H2,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyLWKLEYZVZFTMDL-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.99
Rot. Bonds4

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

1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 177030652) has the molecular formula C23H29F3N2O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID177030652
Molecular FormulaC23H29F3N2O5
Molecular Weight470.49 g/mol
Exact Mass470.20
IUPAC Name1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cc2c(C(F)(F)F)ccn(C)c2=O)c1
InChIInChI=1S/C15H14F3NO.C8H15NO4/c1-10-4-3-5-11(8-10)9-12-13(15(16,17)18)6-7-19(2)14(12)20;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-8H,9H2,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyLWKLEYZVZFTMDL-UHFFFAOYSA-N
XLogP3.99
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177029925
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030625
3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030714
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
methyl (3S)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849279
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 177030652) is 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cc2c(C(F)(F)F)ccn(C)c2=O)c1.
What is the InChIKey of 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is LWKLEYZVZFTMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO.C8H15NO4/c1-10-4-3-5-11(8-10)9-12-13(15(16,17)18)6-7-19(2)14(12)20;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-8H,9H2,1-2H3;5H2,1-4H3,(H,9,11).
What are the key properties of 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 470.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 177030652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).