5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate

C22H25F4N2O2- — CID 152781828

IUPAC5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C(CCC(C)(C)C)(C(=O)[O-])C(C)N1
InChIInChI=1S/C22H26F4N2O2/c1-12-16(11-27)18(15-7-6-14(23)10-17(15)22(24,25)26)21(19(29)30,13(2)28-12)9-8-20(3,4)5/h6-7,10,13,18,28H,8-9H2,1-5H3,(H,29,30)/p-1
InChIKeyYHPRSAMBIQOBIF-UHFFFAOYSA-M
MW425.45 g/mol
LogP4.28
Rot. Bonds4

About 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate

5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 152781828) has the molecular formula C22H25F4N2O2- and a molecular weight of 425.45 g/mol. Its IUPAC name is 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID152781828
Molecular FormulaC22H25F4N2O2-
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C(CCC(C)(C)C)(C(=O)[O-])C(C)N1
InChIInChI=1S/C22H26F4N2O2/c1-12-16(11-27)18(15-7-6-14(23)10-17(15)22(24,25)26)21(19(29)30,13(2)28-12)9-8-20(3,4)5/h6-7,10,13,18,28H,8-9H2,1-5H3,(H,29,30)/p-1
InChIKeyYHPRSAMBIQOBIF-UHFFFAOYSA-M
XLogP4.28
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate (CID 152781828) is 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate is CC1=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C(CCC(C)(C)C)(C(=O)[O-])C(C)N1.
What is the InChIKey of 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is YHPRSAMBIQOBIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F4N2O2/c1-12-16(11-27)18(15-7-6-14(23)10-17(15)22(24,25)26)21(19(29)30,13(2)28-12)9-8-20(3,4)5/h6-7,10,13,18,28H,8-9H2,1-5H3,(H,29,30)/p-1.
What are the key properties of 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate?
5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-(3,3-dimethylbutyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 152781828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).