5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

C20H22F4N2O3 — CID 91568284

IUPAC5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCOCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
InChIInChI=1S/C20H22F4N2O3/c1-11-14(10-25)17(13-7-6-12(21)9-15(13)20(22,23)24)19(2,18(27)28)16(26-11)5-4-8-29-3/h6-7,9,14,16-17H,4-5,8H2,1-3H3,(H,27,28)
InChIKeyNCCHOHWAVUPUTN-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.43
Rot. Bonds6

About 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91568284) has the molecular formula C20H22F4N2O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91568284
Molecular FormulaC20H22F4N2O3
Molecular Weight414.40 g/mol
Exact Mass414.16
IUPAC Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCOCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
InChIInChI=1S/C20H22F4N2O3/c1-11-14(10-25)17(13-7-6-12(21)9-15(13)20(22,23)24)19(2,18(27)28)16(26-11)5-4-8-29-3/h6-7,9,14,16-17H,4-5,8H2,1-3H3,(H,27,28)
InChIKeyNCCHOHWAVUPUTN-UHFFFAOYSA-N
XLogP4.43
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91568284) is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is COCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O.
What is the InChIKey of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is NCCHOHWAVUPUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3/c1-11-14(10-25)17(13-7-6-12(21)9-15(13)20(22,23)24)19(2,18(27)28)16(26-11)5-4-8-29-3/h6-7,9,14,16-17H,4-5,8H2,1-3H3,(H,27,28).
What are the key properties of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).