methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate

C22H17F2N3O2 — CID 135398368

IUPACmethyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccc(F)cc2)C(C#N)(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C22H17F2N3O2/c1-13-18(21(28)29-2)19(14-3-7-16(23)8-4-14)22(11-25,12-26)20(27-13)15-5-9-17(24)10-6-15/h3-10,19-20,27H,1-2H3
InChIKeySCLZUSIRFPXBRK-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.87
Rot. Bonds3

About methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate

methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 135398368) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID135398368
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Namemethyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccc(F)cc2)C(C#N)(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C22H17F2N3O2/c1-13-18(21(28)29-2)19(14-3-7-16(23)8-4-14)22(11-25,12-26)20(27-13)15-5-9-17(24)10-6-15/h3-10,19-20,27H,1-2H3
InChIKeySCLZUSIRFPXBRK-UHFFFAOYSA-N
XLogP3.87
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate with MolForge

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Related Compounds

methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620
dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
CID 829614
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
CID 98151217
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
methyl (4R,7S)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158365

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate (CID 135398368) is methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(c2ccc(F)cc2)C(C#N)(C#N)C1c1ccc(F)cc1.
What is the InChIKey of methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is SCLZUSIRFPXBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2/c1-13-18(21(28)29-2)19(14-3-7-16(23)8-4-14)22(11-25,12-26)20(27-13)15-5-9-17(24)10-6-15/h3-10,19-20,27H,1-2H3.
What are the key properties of methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate?
methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 135398368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).