5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C26H29ClF3N3O4 — CID 3087766

IUPAC5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N(C)C)cc2)C1c1cccnc1C(F)(F)F.Cl
InChIInChI=1S/C26H28F3N3O4.ClH/c1-15-20(24(33)35-5)22(19-7-6-13-30-23(19)26(27,28)29)21(16(2)31-15)25(34)36-14-12-17-8-10-18(11-9-17)32(3)4;/h6-11,13,22,31H,12,14H2,1-5H3;1H
InChIKeyMRKBEJXMCROKIR-UHFFFAOYSA-N
MW539.98 g/mol
LogP4.78
Rot. Bonds7

About 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 3087766) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
PubChem CID3087766
Molecular FormulaC26H29ClF3N3O4
Molecular Weight539.98 g/mol
Exact Mass539.18
IUPAC Name5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N(C)C)cc2)C1c1cccnc1C(F)(F)F.Cl
InChIInChI=1S/C26H28F3N3O4.ClH/c1-15-20(24(33)35-5)22(19-7-6-13-30-23(19)26(27,28)29)21(16(2)31-15)25(34)36-14-12-17-8-10-18(11-9-17)32(3)4;/h6-11,13,22,31H,12,14H2,1-5H3;1H
InChIKeyMRKBEJXMCROKIR-UHFFFAOYSA-N
XLogP4.78
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.98
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 3087766) is 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N(C)C)cc2)C1c1cccnc1C(F)(F)F.Cl.
What is the InChIKey of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is MRKBEJXMCROKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4.ClH/c1-15-20(24(33)35-5)22(19-7-6-13-30-23(19)26(27,28)29)21(16(2)31-15)25(34)36-14-12-17-8-10-18(11-9-17)32(3)4;/h6-11,13,22,31H,12,14H2,1-5H3;1H.
What are the key properties of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 539.98 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 3087766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).