5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C25H20F3N3O3 — CID 21247206

IUPAC5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(CN2C(=O)CCc3ccccc32)N1
InChIInChI=1S/C25H20F3N3O3/c1-14-17(12-29)22(16-7-3-4-8-18(16)25(26,27)28)23(24(33)34)19(30-14)13-31-20-9-5-2-6-15(20)10-11-21(31)32/h2-9,22,30H,10-11,13H2,1H3,(H,33,34)
InChIKeyIKQLNSNEMKNDQG-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.51
Rot. Bonds4

About 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 21247206) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID21247206
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(CN2C(=O)CCc3ccccc32)N1
InChIInChI=1S/C25H20F3N3O3/c1-14-17(12-29)22(16-7-3-4-8-18(16)25(26,27)28)23(24(33)34)19(30-14)13-31-20-9-5-2-6-15(20)10-11-21(31)32/h2-9,22,30H,10-11,13H2,1H3,(H,33,34)
InChIKeyIKQLNSNEMKNDQG-UHFFFAOYSA-N
XLogP4.51
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 21247206) is 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(CN2C(=O)CCc3ccccc32)N1.
What is the InChIKey of 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is IKQLNSNEMKNDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-14-17(12-29)22(16-7-3-4-8-18(16)25(26,27)28)23(24(33)34)19(30-14)13-31-20-9-5-2-6-15(20)10-11-21(31)32/h2-9,22,30H,10-11,13H2,1H3,(H,33,34).
What are the key properties of 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 467.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 21247206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).