ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate

C20H26F3NO3 — CID 146389652

IUPACethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C(C)C)C(c2nc(C)cc(C)c2C(F)(F)F)CC1=O
InChIInChI=1S/C20H26F3NO3/c1-6-27-19(26)15-8-13(10(2)3)14(9-16(15)25)18-17(20(21,22)23)11(4)7-12(5)24-18/h7,10,13-15H,6,8-9H2,1-5H3
InChIKeyDVERCAJKOKGIHY-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.62
Rot. Bonds4

About ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate

ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 146389652) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate
PubChem CID146389652
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Nameethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C(C)C)C(c2nc(C)cc(C)c2C(F)(F)F)CC1=O
InChIInChI=1S/C20H26F3NO3/c1-6-27-19(26)15-8-13(10(2)3)14(9-16(15)25)18-17(20(21,22)23)11(4)7-12(5)24-18/h7,10,13-15H,6,8-9H2,1-5H3
InChIKeyDVERCAJKOKGIHY-UHFFFAOYSA-N
XLogP4.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate (CID 146389652) is ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate is CCOC(=O)C1CC(C(C)C)C(c2nc(C)cc(C)c2C(F)(F)F)CC1=O.
What is the InChIKey of ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is DVERCAJKOKGIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-6-27-19(26)15-8-13(10(2)3)14(9-16(15)25)18-17(20(21,22)23)11(4)7-12(5)24-18/h7,10,13-15H,6,8-9H2,1-5H3.
What are the key properties of ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate?
ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 146389652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).