ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate

C21H26F3NO3Si — CID 135067820

IUPACethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C[C@@H](C(=O)N(C)c2ccccc2)C=C1[Si](C)(C)C
InChIInChI=1S/C21H26F3NO3Si/c1-6-28-20(27)18-16(21(22,23)24)12-14(13-17(18)29(3,4)5)19(26)25(2)15-10-8-7-9-11-15/h7-11,13-14H,6,12H2,1-5H3/t14-/m1/s1
InChIKeyWQPVHPVTAVUNQD-CQSZACIVSA-N
MW425.52 g/mol
LogP4.90
Rot. Bonds5

About ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate

ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 135067820) has the molecular formula C21H26F3NO3Si and a molecular weight of 425.52 g/mol. Its IUPAC name is ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
PubChem CID135067820
Molecular FormulaC21H26F3NO3Si
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Nameethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C[C@@H](C(=O)N(C)c2ccccc2)C=C1[Si](C)(C)C
InChIInChI=1S/C21H26F3NO3Si/c1-6-28-20(27)18-16(21(22,23)24)12-14(13-17(18)29(3,4)5)19(26)25(2)15-10-8-7-9-11-15/h7-11,13-14H,6,12H2,1-5H3/t14-/m1/s1
InChIKeyWQPVHPVTAVUNQD-CQSZACIVSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11652198
Ethyl 2,4-dimethyl-6-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11617031
Ethyl 1-(2-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11637841
Ethyl 2,4-dimethyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11645784
Ethyl 2,4-dimethyl-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11652996
2-Methyl-6-oxo-1-phenyl-4-trifluoromethyl-1,6-dihydro-pyridine-3-carboxylic acid tert-butyl ester
CID 58307483
Ethyl 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylate
CID 11651942
Ditert-butyl 5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate
CID 101874763
ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate
CID 134949258
methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
CID 135066620
ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
CID 135066621
Ethyl 1-(3-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11608973

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate (CID 135067820) is ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C[C@@H](C(=O)N(C)c2ccccc2)C=C1[Si](C)(C)C.
What is the InChIKey of ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WQPVHPVTAVUNQD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F3NO3Si/c1-6-28-20(27)18-16(21(22,23)24)12-14(13-17(18)29(3,4)5)19(26)25(2)15-10-8-7-9-11-15/h7-11,13-14H,6,12H2,1-5H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 425.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[methyl(phenyl)carbamoyl]-2-(trifluoromethyl)-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 135067820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).