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

C28H26F3N3O3 — CID 70157895

IUPAC2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(C(F)(F)F)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C28H26F3N3O3/c1-18-23(26(35)33-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(17-21)28(29,30)31)24(19(2)34-18)27(36)37-16-8-14-32/h3-7,9-13,17,25,34H,8,15-16H2,1-2H3,(H,33,35)
InChIKeyHHVXQYXXOQLPQQ-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.23
Rot. Bonds8

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

2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 70157895) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID70157895
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(C(F)(F)F)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C28H26F3N3O3/c1-18-23(26(35)33-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(17-21)28(29,30)31)24(19(2)34-18)27(36)37-16-8-14-32/h3-7,9-13,17,25,34H,8,15-16H2,1-2H3,(H,33,35)
InChIKeyHHVXQYXXOQLPQQ-UHFFFAOYSA-N
XLogP5.23
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 70156853
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139843494
2,6-dimethyl-4-(3-nitrophenyl)-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155793
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 146204538
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70120843
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70156400
2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 18318259
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 70157895) is 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(C(F)(F)F)c2)C(C(=O)OCCC#N)=C(C)N1.
What is the InChIKey of 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HHVXQYXXOQLPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-18-23(26(35)33-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(17-21)28(29,30)31)24(19(2)34-18)27(36)37-16-8-14-32/h3-7,9-13,17,25,34H,8,15-16H2,1-2H3,(H,33,35).
What are the key properties of 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70157895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).