ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C32H28Br2N2O2 — CID 132584896

IUPACethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C32H28Br2N2O2/c1-2-38-32(37)30-28(35-26-9-5-3-6-10-26)21-29(22-13-17-24(33)18-14-22)36(27-11-7-4-8-12-27)31(30)23-15-19-25(34)20-16-23/h3-20,29,31,35H,2,21H2,1H3/t29-,31+/m0/s1
InChIKeyZLPCPTGAODWSEU-IGYGKHONSA-N
MW632.40 g/mol
LogP8.83
Rot. Bonds7

About ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 132584896) has the molecular formula C32H28Br2N2O2 and a molecular weight of 632.40 g/mol. Its IUPAC name is ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID132584896
Molecular FormulaC32H28Br2N2O2
Molecular Weight632.40 g/mol
Exact Mass630.05
IUPAC Nameethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C32H28Br2N2O2/c1-2-38-32(37)30-28(35-26-9-5-3-6-10-26)21-29(22-13-17-24(33)18-14-22)36(27-11-7-4-8-12-27)31(30)23-15-19-25(34)20-16-23/h3-20,29,31,35H,2,21H2,1H3/t29-,31+/m0/s1
InChIKeyZLPCPTGAODWSEU-IGYGKHONSA-N
XLogP8.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.40
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 132584896) is ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is ZLPCPTGAODWSEU-IGYGKHONSA-N. The full InChI is InChI=1S/C32H28Br2N2O2/c1-2-38-32(37)30-28(35-26-9-5-3-6-10-26)21-29(22-13-17-24(33)18-14-22)36(27-11-7-4-8-12-27)31(30)23-15-19-25(34)20-16-23/h3-20,29,31,35H,2,21H2,1H3/t29-,31+/m0/s1.
What are the key properties of ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 632.40 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 132584896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).