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

C18H19F3N2O4 — CID 10452582

IUPACdimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1NC(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c1-9-13(16(24)26-3)15(14(10(2)22-9)17(25)27-4)11-7-5-6-8-12(11)23-18(19,20)21/h5-8,15,22-23H,1-4H3
InChIKeyQZJFSPPSQHRQHL-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.20
Rot. Bonds4

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

dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10452582) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10452582
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namedimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1NC(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c1-9-13(16(24)26-3)15(14(10(2)22-9)17(25)27-4)11-7-5-6-8-12(11)23-18(19,20)21/h5-8,15,22-23H,1-4H3
InChIKeyQZJFSPPSQHRQHL-UHFFFAOYSA-N
XLogP3.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Nifedipine
CID 4485
Nisoldipine
CID 4499
3,5-Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116133
3,5-Dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 653396
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(p-aminophenyl)-2,6-dimethyl-, diethyl ester
CID 210878
3,5-Pyridinedicarboxylic acid, 4-(4-(acetylamino)phenyl)-1,4-dihydro-2,6-dimethyl-, dimethyl ester
CID 356261
Dimethyl 2-(4-fluorophenyl)-6-methyl-4-(4-toluidino)-3,5-cyclohexadiene-1,3-dicarboxylate
CID 3384009
Dimethyl 4-[3-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44306875
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888000
Methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
CID 155539478
Diallyl 4-(4-(dimethylamino)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2891565
3,5-Dimethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 646414

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10452582) is dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1NC(F)(F)F.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QZJFSPPSQHRQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-9-13(16(24)26-3)15(14(10(2)22-9)17(25)27-4)11-7-5-6-8-12(11)23-18(19,20)21/h5-8,15,22-23H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 384.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[2-(trifluoromethylamino)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10452582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).