3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate

C24H28F4N2O2 — CID 11712123

IUPAC3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCCC(C)(C)C)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(C)N1
InChIInChI=1S/C24H28F4N2O2/c1-6-7-19-21(22(31)32-11-10-23(3,4)5)20(17(13-29)14(2)30-19)16-9-8-15(25)12-18(16)24(26,27)28/h8-9,12,20,30H,6-7,10-11H2,1-5H3
InChIKeyUSWVUJDMQMDARF-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.36
Rot. Bonds6

About 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate

3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11712123) has the molecular formula C24H28F4N2O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
PubChem CID11712123
Molecular FormulaC24H28F4N2O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCCC(C)(C)C)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(C)N1
InChIInChI=1S/C24H28F4N2O2/c1-6-7-19-21(22(31)32-11-10-23(3,4)5)20(17(13-29)14(2)30-19)16-9-8-15(25)12-18(16)24(26,27)28/h8-9,12,20,30H,6-7,10-11H2,1-5H3
InChIKeyUSWVUJDMQMDARF-UHFFFAOYSA-N
XLogP6.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 11712123) is 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OCCC(C)(C)C)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(C)N1.
What is the InChIKey of 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is USWVUJDMQMDARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O2/c1-6-7-19-21(22(31)32-11-10-23(3,4)5)20(17(13-29)14(2)30-19)16-9-8-15(25)12-18(16)24(26,27)28/h8-9,12,20,30H,6-7,10-11H2,1-5H3.
What are the key properties of 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11712123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).