ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate

C25H24Cl2N2O2 — CID 57400293

IUPACethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)nc1N1CCCCC1
InChIInChI=1S/C25H24Cl2N2O2/c1-2-31-25(30)23-19(18-11-12-20(26)21(27)15-18)16-22(17-9-5-3-6-10-17)28-24(23)29-13-7-4-8-14-29/h3,5-6,9-12,15-16H,2,4,7-8,13-14H2,1H3
InChIKeyOPQFWHLNTZETFQ-UHFFFAOYSA-N
MW455.39 g/mol
LogP6.89
Rot. Bonds5

About ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate

ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate (PubChem CID 57400293) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
PubChem CID57400293
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)nc1N1CCCCC1
InChIInChI=1S/C25H24Cl2N2O2/c1-2-31-25(30)23-19(18-11-12-20(26)21(27)15-18)16-22(17-9-5-3-6-10-17)28-24(23)29-13-7-4-8-14-29/h3,5-6,9-12,15-16H,2,4,7-8,13-14H2,1H3
InChIKeyOPQFWHLNTZETFQ-UHFFFAOYSA-N
XLogP6.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate (CID 57400293) is ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)nc1N1CCCCC1.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate?
The InChIKey is OPQFWHLNTZETFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-2-31-25(30)23-19(18-11-12-20(26)21(27)15-18)16-22(17-9-5-3-6-10-17)28-24(23)29-13-7-4-8-14-29/h3,5-6,9-12,15-16H,2,4,7-8,13-14H2,1H3.
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate?
ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate has a molecular weight of 455.39 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 57400293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).