diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene

C29H29F3N2O4S — CID 21296441

IUPACdiethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
SMILESCCOC(=O)C1=C(C)NC(C)C(C(=O)OCC)(c2ccccc2)C1c1nccs1.FC(F)(F)c1ccc2cc1-2
InChIInChI=1S/C22H26N2O4S.C7H3F3/c1-5-27-20(25)17-14(3)24-15(4)22(21(26)28-6-2,16-10-8-7-9-11-16)18(17)19-23-12-13-29-19;8-7(9,10)6-2-1-4-3-5(4)6/h7-13,15,18,24H,5-6H2,1-4H3;1-3H
InChIKeySVGPZGVOAWAPFH-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.24
Rot. Bonds6

About diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene

diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene (PubChem CID 21296441) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
PubChem CID21296441
Molecular FormulaC29H29F3N2O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC Namediethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
SMILESCCOC(=O)C1=C(C)NC(C)C(C(=O)OCC)(c2ccccc2)C1c1nccs1.FC(F)(F)c1ccc2cc1-2
InChIInChI=1S/C22H26N2O4S.C7H3F3/c1-5-27-20(25)17-14(3)24-15(4)22(21(26)28-6-2,16-10-8-7-9-11-16)18(17)19-23-12-13-29-19;8-7(9,10)6-2-1-4-3-5(4)6/h7-13,15,18,24H,5-6H2,1-4H3;1-3H
InChIKeySVGPZGVOAWAPFH-UHFFFAOYSA-N
XLogP6.24
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene with MolForge

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Launch Full Analysis

Related Compounds

bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296594
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296486
ethyl 4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107514
diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647117
diethyl 3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647321
ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate
CID 67236646
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
ethyl 2-(3-fluoro-2-pyridinyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 20626182
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
The IUPAC name of diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene (CID 21296441) is diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene.
What is the SMILES notation for diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
The canonical SMILES for diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene is CCOC(=O)C1=C(C)NC(C)C(C(=O)OCC)(c2ccccc2)C1c1nccs1.FC(F)(F)c1ccc2cc1-2.
What is the InChIKey of diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
The InChIKey is SVGPZGVOAWAPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S.C7H3F3/c1-5-27-20(25)17-14(3)24-15(4)22(21(26)28-6-2,16-10-8-7-9-11-16)18(17)19-23-12-13-29-19;8-7(9,10)6-2-1-4-3-5(4)6/h7-13,15,18,24H,5-6H2,1-4H3;1-3H.
What are the key properties of diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene has a molecular weight of 558.62 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene is sourced from PubChem (CID 21296441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).