[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate

C27H28Cl2N4O4 — CID 69142592

IUPAC[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate
SMILESCCCCOC(=O)Oc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)NN1CCCCC1
InChIInChI=1S/C27H28Cl2N4O4/c1-2-3-17-36-27(35)37-26-24(25(34)32-33-15-5-4-6-16-33)30-22(18-7-11-20(28)12-8-18)23(31-26)19-9-13-21(29)14-10-19/h7-14H,2-6,15-17H2,1H3,(H,32,34)
InChIKeyVCOFJYKBJCLYOM-UHFFFAOYSA-N
MW543.45 g/mol
LogP6.56
Rot. Bonds8

About [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate

[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate (PubChem CID 69142592) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate.

Molecular Properties

Compound Name[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate
PubChem CID69142592
Molecular FormulaC27H28Cl2N4O4
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Name[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate
SMILESCCCCOC(=O)Oc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)NN1CCCCC1
InChIInChI=1S/C27H28Cl2N4O4/c1-2-3-17-36-27(35)37-26-24(25(34)32-33-15-5-4-6-16-33)30-22(18-7-11-20(28)12-8-18)23(31-26)19-9-13-21(29)14-10-19/h7-14H,2-6,15-17H2,1H3,(H,32,34)
InChIKeyVCOFJYKBJCLYOM-UHFFFAOYSA-N
XLogP6.56
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate?
The IUPAC name of [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate (CID 69142592) is [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate.
What is the SMILES notation for [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate?
The canonical SMILES for [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate is CCCCOC(=O)Oc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)NN1CCCCC1.
What is the InChIKey of [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate?
The InChIKey is VCOFJYKBJCLYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c1-2-3-17-36-27(35)37-26-24(25(34)32-33-15-5-4-6-16-33)30-22(18-7-11-20(28)12-8-18)23(31-26)19-9-13-21(29)14-10-19/h7-14H,2-6,15-17H2,1H3,(H,32,34).
What are the key properties of [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate?
[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate has a molecular weight of 543.45 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate is sourced from PubChem (CID 69142592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).