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

C27H30ClF3N2O4 — CID 12529151

IUPAC5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C27H29F3N2O4.ClH/c1-17-22(25(33)35-4)24(20-12-8-9-13-21(20)27(28,29)30)23(18(2)31-17)26(34)36-15-14-32(3)16-19-10-6-5-7-11-19;/h5-13,24,31H,14-16H2,1-4H3;1H
InChIKeySCEJCOLZECPKOA-UHFFFAOYSA-N
MW538.99 g/mol
LogP5.21
Rot. Bonds8

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

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 12529151) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
PubChem CID12529151
Molecular FormulaC27H30ClF3N2O4
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C27H29F3N2O4.ClH/c1-17-22(25(33)35-4)24(20-12-8-9-13-21(20)27(28,29)30)23(18(2)31-17)26(34)36-15-14-32(3)16-19-10-6-5-7-11-19;/h5-13,24,31H,14-16H2,1-4H3;1H
InChIKeySCEJCOLZECPKOA-UHFFFAOYSA-N
XLogP5.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 12529151) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is SCEJCOLZECPKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4.ClH/c1-17-22(25(33)35-4)24(20-12-8-9-13-21(20)27(28,29)30)23(18(2)31-17)26(34)36-15-14-32(3)16-19-10-6-5-7-11-19;/h5-13,24,31H,14-16H2,1-4H3;1H.
What are the key properties of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 538.99 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 12529151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).