methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C15H17F3N2O3 — CID 156788688

IUPACmethyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(NC(=O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-14(2,3)13(22)20-11-7-10(15(16,17)18)9(8-19-11)5-6-12(21)23-4/h5-8H,1-4H3,(H,19,20,22)
InChIKeyYBVNMCKJYDXINY-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.27
Rot. Bonds3

About methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 156788688) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID156788688
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Namemethyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(NC(=O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-14(2,3)13(22)20-11-7-10(15(16,17)18)9(8-19-11)5-6-12(21)23-4/h5-8H,1-4H3,(H,19,20,22)
InChIKeyYBVNMCKJYDXINY-UHFFFAOYSA-N
XLogP3.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl 3-(6-fluoro-4-methyl-3-pyridinyl)prop-2-enoate
CID 169478778
methyl 3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479055
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide
CID 118084858
methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 86732489
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
methyl 3-(5-chloro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 156788688) is methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is COC(=O)C=Cc1cnc(NC(=O)C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is YBVNMCKJYDXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-14(2,3)13(22)20-11-7-10(15(16,17)18)9(8-19-11)5-6-12(21)23-4/h5-8H,1-4H3,(H,19,20,22).
What are the key properties of methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 330.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 156788688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).