propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

C20H20F4N2O3 — CID 91162588

IUPACpropan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILESCOCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2C(F)(F)F)C(C#N)C(C)=N1
InChIInChI=1S/C20H20F4N2O3/c1-10(2)29-19(27)18-16(9-28-4)26-11(3)14(8-25)17(18)13-6-5-12(21)7-15(13)20(22,23)24/h5-7,10,14,17H,9H2,1-4H3
InChIKeyDOSAYPKMLYSMAV-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.39
Rot. Bonds5

About propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91162588) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91162588
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Namepropan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILESCOCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2C(F)(F)F)C(C#N)C(C)=N1
InChIInChI=1S/C20H20F4N2O3/c1-10(2)29-19(27)18-16(9-28-4)26-11(3)14(8-25)17(18)13-6-5-12(21)7-15(13)20(22,23)24/h5-7,10,14,17H,9H2,1-4H3
InChIKeyDOSAYPKMLYSMAV-UHFFFAOYSA-N
XLogP4.39
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90969603
methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90777712
propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91032106
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 90734918
methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 90741275
methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 11605418
dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57068783
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 86781173

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 91162588) is propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is COCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2C(F)(F)F)C(C#N)C(C)=N1.
What is the InChIKey of propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is DOSAYPKMLYSMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3/c1-10(2)29-19(27)18-16(9-28-4)26-11(3)14(8-25)17(18)13-6-5-12(21)7-15(13)20(22,23)24/h5-7,10,14,17H,9H2,1-4H3.
What are the key properties of propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 412.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91162588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).