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

C31H44F3NO4 — CID 10392835

IUPAC3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C31H44F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-39-30(37)27-23(3)35-22(2)26(29(36)38-4)28(27)24-19-16-17-20-25(24)31(32,33)34/h16-17,19-20,28,35H,5-15,18,21H2,1-4H3
InChIKeyKCFFSPGWVXTLRI-UHFFFAOYSA-N
MW551.69 g/mol
LogP8.36
Rot. Bonds16

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

3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10392835) has the molecular formula C31H44F3NO4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10392835
Molecular FormulaC31H44F3NO4
Molecular Weight551.69 g/mol
Exact Mass551.32
IUPAC Name3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C31H44F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-39-30(37)27-23(3)35-22(2)26(29(36)38-4)28(27)24-19-16-17-20-25(24)31(32,33)34/h16-17,19-20,28,35H,5-15,18,21H2,1-4H3
InChIKeyKCFFSPGWVXTLRI-UHFFFAOYSA-N
XLogP8.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

Lacidipine
CID 5311217
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylate
CID 3040958
Diisopropyl 2,6-dimethyl-4-(4-methyl-PH)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523963
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
Dimethyl 2,6-dimethyl-4-(1-naphthyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523981
Nemadipine-A
CID 2856102
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
2,6-Dimethyl-4-P-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 376363

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10392835) is 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KCFFSPGWVXTLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-39-30(37)27-23(3)35-22(2)26(29(36)38-4)28(27)24-19-16-17-20-25(24)31(32,33)34/h16-17,19-20,28,35H,5-15,18,21H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 551.69 g/mol, XLogP of 8.36, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-tetradecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10392835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).