2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C18H18F3NO4 — CID 21422177

IUPAC2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(C(F)(F)F)cc2)C(C(=O)O)=C(CC)N1
InChIInChI=1S/C18H18F3NO4/c1-3-11-14(16(23)24)13(15(17(25)26)12(4-2)22-11)9-5-7-10(8-6-9)18(19,20)21/h5-8,13,22H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVMBQCQZTMWGAAY-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.89
Rot. Bonds5

About 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 21422177) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID21422177
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(C(F)(F)F)cc2)C(C(=O)O)=C(CC)N1
InChIInChI=1S/C18H18F3NO4/c1-3-11-14(16(23)24)13(15(17(25)26)12(4-2)22-11)9-5-7-10(8-6-9)18(19,20)21/h5-8,13,22H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVMBQCQZTMWGAAY-UHFFFAOYSA-N
XLogP3.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 21422177) is 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CCC1=C(C(=O)O)C(c2ccc(C(F)(F)F)cc2)C(C(=O)O)=C(CC)N1.
What is the InChIKey of 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is VMBQCQZTMWGAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-3-11-14(16(23)24)13(15(17(25)26)12(4-2)22-11)9-5-7-10(8-6-9)18(19,20)21/h5-8,13,22H,3-4H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 21422177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).