5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile

C18H16F3N3 — CID 134880938

IUPAC5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(CCC#N)=C(C)N1
InChIInChI=1S/C18H16F3N3/c1-11-13(7-5-9-22)17(15(10-23)12(2)24-11)14-6-3-4-8-16(14)18(19,20)21/h3-4,6,8,17,24H,5,7H2,1-2H3
InChIKeyXLSWSJCXESTXEP-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.77
Rot. Bonds3

About 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile

5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile (PubChem CID 134880938) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
PubChem CID134880938
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(CCC#N)=C(C)N1
InChIInChI=1S/C18H16F3N3/c1-11-13(7-5-9-22)17(15(10-23)12(2)24-11)14-6-3-4-8-16(14)18(19,20)21/h3-4,6,8,17,24H,5,7H2,1-2H3
InChIKeyXLSWSJCXESTXEP-UHFFFAOYSA-N
XLogP4.77
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile (CID 134880938) is 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C(CCC#N)=C(C)N1.
What is the InChIKey of 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is XLSWSJCXESTXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c1-11-13(7-5-9-22)17(15(10-23)12(2)24-11)14-6-3-4-8-16(14)18(19,20)21/h3-4,6,8,17,24H,5,7H2,1-2H3.
What are the key properties of 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 331.34 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 134880938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).