2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C24H20BrF3N2O2S — CID 15050291

About 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050291) has the molecular formula C24H20BrF3N2O2S and a molecular weight of 537.40 g/mol. Its IUPAC name is 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 15050291
• Molecular Formula: C24H20BrF3N2O2S
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.04
• IUPAC Name: 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)OCCBr)=C(CSc2ccccc2)N1
• InChI: InChI=1S/C24H20BrF3N2O2S/c1-15-18(13-29)21(17-9-5-6-10-19(17)24(26,27)28)22(23(31)32-12-11-25)20(30-15)14-33-16-7-3-2-4-8-16/h2-10,21,30H,11-12,14H2,1H3
• InChIKey: ZWQKIHLCDHVGCW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 15050291) is 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)OCCBr)=C(CSc2ccccc2)N1.

What is the InChIKey of 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ZWQKIHLCDHVGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N2O2S/c1-15-18(13-29)21(17-9-5-6-10-19(17)24(26,27)28)22(23(31)32-12-11-25)20(30-15)14-33-16-7-3-2-4-8-16/h2-10,21,30H,11-12,14H2,1H3.

What are the key properties of 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 537.40 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).