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

C20H22F3NO4 — CID 57115017

IUPAC2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCC1=NC(CCC)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C20H22F3NO4/c1-3-7-13-16(18(25)26)15(17(19(27)28)14(24-13)8-4-2)11-9-5-6-10-12(11)20(21,22)23/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRJCUHBVVUGNIPN-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.88
Rot. Bonds7

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

2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 57115017) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID57115017
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCC1=NC(CCC)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C20H22F3NO4/c1-3-7-13-16(18(25)26)15(17(19(27)28)14(24-13)8-4-2)11-9-5-6-10-12(11)20(21,22)23/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRJCUHBVVUGNIPN-UHFFFAOYSA-N
XLogP4.88
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 57115017) is 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is CCCC1=NC(CCC)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is RJCUHBVVUGNIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-3-7-13-16(18(25)26)15(17(19(27)28)14(24-13)8-4-2)11-9-5-6-10-12(11)20(21,22)23/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 397.39 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipropyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57115017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).