[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid

C27H26Cl2N8O3 — CID 69142840

IUPAC[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(=O)NN2CCCCC2)nn1
InChIInChI=1S/C27H26Cl2N8O3/c28-19-8-4-17(5-9-19)23-24(18-6-10-20(29)11-7-18)32-25(26(38)34-36-12-2-1-3-13-36)22(31-23)16-37-15-21(33-35-37)14-30-27(39)40/h4-11,15,30H,1-3,12-14,16H2,(H,34,38)(H,39,40)
InChIKeyIFWSLWAYPLZUAU-UHFFFAOYSA-N
MW581.46 g/mol
LogP4.66
Rot. Bonds8

About [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid

[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid (PubChem CID 69142840) has the molecular formula C27H26Cl2N8O3 and a molecular weight of 581.46 g/mol. Its IUPAC name is [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
PubChem CID69142840
Molecular FormulaC27H26Cl2N8O3
Molecular Weight581.46 g/mol
Exact Mass580.15
IUPAC Name[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(=O)NN2CCCCC2)nn1
InChIInChI=1S/C27H26Cl2N8O3/c28-19-8-4-17(5-9-19)23-24(18-6-10-20(29)11-7-18)32-25(26(38)34-36-12-2-1-3-13-36)22(31-23)16-37-15-21(33-35-37)14-30-27(39)40/h4-11,15,30H,1-3,12-14,16H2,(H,34,38)(H,39,40)
InChIKeyIFWSLWAYPLZUAU-UHFFFAOYSA-N
XLogP4.66
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.46
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?
The IUPAC name of [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid (CID 69142840) is [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid is O=C(O)NCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(=O)NN2CCCCC2)nn1.
What is the InChIKey of [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?
The InChIKey is IFWSLWAYPLZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N8O3/c28-19-8-4-17(5-9-19)23-24(18-6-10-20(29)11-7-18)32-25(26(38)34-36-12-2-1-3-13-36)22(31-23)16-37-15-21(33-35-37)14-30-27(39)40/h4-11,15,30H,1-3,12-14,16H2,(H,34,38)(H,39,40).
What are the key properties of [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?
[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid has a molecular weight of 581.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 69142840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).