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

C22H22F4N2O3 — CID 70323112

IUPACcyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCC1=C(C(=O)OCC2CC2)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(C)N1
InChIInChI=1S/C22H22F4N2O3/c1-12-16(10-27)19(15-6-5-14(23)9-17(15)22(24,25)26)20(18(28-12)7-8-30-2)21(29)31-11-13-3-4-13/h5-6,9,13,19,28H,3-4,7-8,11H2,1-2H3
InChIKeyUSDGNMBEUKAAPP-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.57
Rot. Bonds7

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

cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70323112) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70323112
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Namecyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCC1=C(C(=O)OCC2CC2)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(C)N1
InChIInChI=1S/C22H22F4N2O3/c1-12-16(10-27)19(15-6-5-14(23)9-17(15)22(24,25)26)20(18(28-12)7-8-30-2)21(29)31-11-13-3-4-13/h5-6,9,13,19,28H,3-4,7-8,11H2,1-2H3
InChIKeyUSDGNMBEUKAAPP-UHFFFAOYSA-N
XLogP4.57
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-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

Related Compounds

propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11501673
butyl 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70321400
butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11676472
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 11605418
2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050291
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023651

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 70323112) is cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COCCC1=C(C(=O)OCC2CC2)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(C)N1.
What is the InChIKey of cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is USDGNMBEUKAAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-12-16(10-27)19(15-6-5-14(23)9-17(15)22(24,25)26)20(18(28-12)7-8-30-2)21(29)31-11-13-3-4-13/h5-6,9,13,19,28H,3-4,7-8,11H2,1-2H3.
What are the key properties of cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 438.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70323112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).