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

C19H20F4N2O3 — CID 91259476

IUPAC5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1=NC(CCCO)C(C)(C(=O)O)C(c2ccc(F)cc2C(F)(F)F)C1C#N
InChIInChI=1S/C19H20F4N2O3/c1-10-13(9-24)16(12-6-5-11(20)8-14(12)19(21,22)23)18(2,17(27)28)15(25-10)4-3-7-26/h5-6,8,13,15-16,26H,3-4,7H2,1-2H3,(H,27,28)
InChIKeyHDHHKXYMMMCFRP-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.77
Rot. Bonds5

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

5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91259476) has the molecular formula C19H20F4N2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91259476
Molecular FormulaC19H20F4N2O3
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1=NC(CCCO)C(C)(C(=O)O)C(c2ccc(F)cc2C(F)(F)F)C1C#N
InChIInChI=1S/C19H20F4N2O3/c1-10-13(9-24)16(12-6-5-11(20)8-14(12)19(21,22)23)18(2,17(27)28)15(25-10)4-3-7-26/h5-6,8,13,15-16,26H,3-4,7H2,1-2H3,(H,27,28)
InChIKeyHDHHKXYMMMCFRP-UHFFFAOYSA-N
XLogP3.77
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-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-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91259476) is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-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-hydroxypropyl)-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-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CC1=NC(CCCO)C(C)(C(=O)O)C(c2ccc(F)cc2C(F)(F)F)C1C#N.
What is the InChIKey of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is HDHHKXYMMMCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O3/c1-10-13(9-24)16(12-6-5-11(20)8-14(12)19(21,22)23)18(2,17(27)28)15(25-10)4-3-7-26/h5-6,8,13,15-16,26H,3-4,7H2,1-2H3,(H,27,28).
What are the key properties of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 400.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 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-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91259476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).