[5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate

C28H29Cl2N7O2 — CID 69142666

IUPAC[5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate
SMILESCCCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2OC(=O)NN2CCCCC2)nn1
InChIInChI=1S/C28H29Cl2N7O2/c1-2-6-23-17-37(35-33-23)18-24-27(39-28(38)34-36-15-4-3-5-16-36)32-26(20-9-13-22(30)14-10-20)25(31-24)19-7-11-21(29)12-8-19/h7-14,17H,2-6,15-16,18H2,1H3,(H,34,38)
InChIKeyODHVOWVPHZEUJK-UHFFFAOYSA-N
MW566.49 g/mol
LogP6.20
Rot. Bonds8

About [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate

[5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate (PubChem CID 69142666) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name[5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate
PubChem CID69142666
Molecular FormulaC28H29Cl2N7O2
Molecular Weight566.49 g/mol
Exact Mass565.18
IUPAC Name[5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate
SMILESCCCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2OC(=O)NN2CCCCC2)nn1
InChIInChI=1S/C28H29Cl2N7O2/c1-2-6-23-17-37(35-33-23)18-24-27(39-28(38)34-36-15-4-3-5-16-36)32-26(20-9-13-22(30)14-10-20)25(31-24)19-7-11-21(29)12-8-19/h7-14,17H,2-6,15-16,18H2,1H3,(H,34,38)
InChIKeyODHVOWVPHZEUJK-UHFFFAOYSA-N
XLogP6.20
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate?
The IUPAC name of [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate (CID 69142666) is [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate.
What is the SMILES notation for [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate?
The canonical SMILES for [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate is CCCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2OC(=O)NN2CCCCC2)nn1.
What is the InChIKey of [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate?
The InChIKey is ODHVOWVPHZEUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-2-6-23-17-37(35-33-23)18-24-27(39-28(38)34-36-15-4-3-5-16-36)32-26(20-9-13-22(30)14-10-20)25(31-24)19-7-11-21(29)12-8-19/h7-14,17H,2-6,15-16,18H2,1H3,(H,34,38).
What are the key properties of [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate?
[5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate has a molecular weight of 566.49 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(4-chlorophenyl)-3-[(4-propyltriazol-1-yl)methyl]pyrazin-2-yl] N-piperidin-1-ylcarbamate is sourced from PubChem (CID 69142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).