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

C18H18F3NO4 — CID 15670696

IUPACdimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1C
InChIInChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)10(2)22-15(14(9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-8,15,22H,1-4H3
InChIKeyPCJYXSIFPBQOAB-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.29
Rot. Bonds3

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

dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 15670696) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID15670696
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Namedimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1C
InChIInChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)10(2)22-15(14(9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-8,15,22H,1-4H3
InChIKeyPCJYXSIFPBQOAB-UHFFFAOYSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 694306
Propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14801752
Ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2856621
methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 16758994
methyl 3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 49858694
Agn-PC-0jvqtz
CID 2855576
methyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10588944
methyl (4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40973053
Ethyl 4-amino-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 3481945
methyl 4-(2-methylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6461196
methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate
CID 16759035
methyl 3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
CID 49858451

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate (CID 15670696) is dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1C.
What is the InChIKey of dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PCJYXSIFPBQOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)10(2)22-15(14(9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-8,15,22H,1-4H3.
What are the key properties of dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate?
dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 369.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15670696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).