3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid

C16H13F3N2O3 — CID 54126421

IUPAC3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1C#N
InChIInChI=1S/C16H13F3N2O3/c1-8-12(7-20)14(13(15(22)23)9(2)21-8)10-4-3-5-11(6-10)24-16(17,18)19/h3-6,12,14H,1-2H3,(H,22,23)
InChIKeyNRGQUPCBNQBTHP-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.64
Rot. Bonds3

About 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid

3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 54126421) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
PubChem CID54126421
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1C#N
InChIInChI=1S/C16H13F3N2O3/c1-8-12(7-20)14(13(15(22)23)9(2)21-8)10-4-3-5-11(6-10)24-16(17,18)19/h3-6,12,14H,1-2H3,(H,22,23)
InChIKeyNRGQUPCBNQBTHP-UHFFFAOYSA-N
XLogP3.64
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid (CID 54126421) is 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1C#N.
What is the InChIKey of 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is NRGQUPCBNQBTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-8-12(7-20)14(13(15(22)23)9(2)21-8)10-4-3-5-11(6-10)24-16(17,18)19/h3-6,12,14H,1-2H3,(H,22,23).
What are the key properties of 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 338.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 54126421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).