dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate

C18H20F3NO4 — CID 13313713

IUPACdimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@H](C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-9,13,15,22H,1-4H3/t9-,13-,15+/m1/s1
InChIKeyPFWBDMRGAGHCLB-PKPZWWHKSA-N
MW371.36 g/mol
LogP3.02
Rot. Bonds3

About dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate

dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 13313713) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
PubChem CID13313713
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Namedimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@H](C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-9,13,15,22H,1-4H3/t9-,13-,15+/m1/s1
InChIKeyPFWBDMRGAGHCLB-PKPZWWHKSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
CID 13313709
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
dimethyl 2,6-diethyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575868
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 16680618
methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
CID 96581599
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate (CID 13313713) is dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N[C@H](C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is PFWBDMRGAGHCLB-PKPZWWHKSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-9,13,15,22H,1-4H3/t9-,13-,15+/m1/s1.
What are the key properties of dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 371.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13313713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).