ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate

C21H24F3NO5 — CID 130337770

IUPACethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CC(=O)OC)CCCC1
InChIInChI=1S/C21H24F3NO5/c1-3-30-20(28)16-6-4-5-7-17(16)25(18(26)12-19(27)29-2)13-14-8-10-15(11-9-14)21(22,23)24/h8-11H,3-7,12-13H2,1-2H3
InChIKeyILNXNHCYRFDZMZ-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.99
Rot. Bonds7

About ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate

ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate (PubChem CID 130337770) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate
PubChem CID130337770
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CC(=O)OC)CCCC1
InChIInChI=1S/C21H24F3NO5/c1-3-30-20(28)16-6-4-5-7-17(16)25(18(26)12-19(27)29-2)13-14-8-10-15(11-9-14)21(22,23)24/h8-11H,3-7,12-13H2,1-2H3
InChIKeyILNXNHCYRFDZMZ-UHFFFAOYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-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

Related Compounds

Ethyl 1-methyl-2-oxo-6-propyl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 614356
5-Ethoxycarbonyl-1,6-trimethyl-4-phenyl-3,4-dihydropyrimidin-2(1H)one
CID 2818116
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
CID 11362724
Benzyl 3-[acetyl-(4-methylbenzoyl)amino]-4,4,4-trifluorobutanoate
CID 177699075
(4-Methylphenyl)methyl 3-[acetyl(benzoyl)amino]-4,4,4-trifluorobutanoate
CID 177699076
2-Ethoxyethyl 1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2936393
Propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4647667
ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 51109706
methyl 4-((tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroethyl)carbamoyl)benzoate
CID 76146868
Ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate
CID 14726082
Ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
CID 19810937
5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 22005173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate (CID 130337770) is ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CC(=O)OC)CCCC1.
What is the InChIKey of ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate?
The InChIKey is ILNXNHCYRFDZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5/c1-3-30-20(28)16-6-4-5-7-17(16)25(18(26)12-19(27)29-2)13-14-8-10-15(11-9-14)21(22,23)24/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate?
ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 130337770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).