2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C28H34N6O2 — CID 71555583

IUPAC2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C#N)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H34N6O2/c1-20(2)30-26(35)19-34-28(24-5-4-6-25(17-24)36-3)31-27(32-34)23-9-7-21(8-10-23)11-14-33-15-12-22(18-29)13-16-33/h4-10,17,20,22H,11-16,19H2,1-3H3,(H,30,35)
InChIKeyPOJUQLBIOWNVSX-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.92
Rot. Bonds9

About 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555583) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555583
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C#N)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H34N6O2/c1-20(2)30-26(35)19-34-28(24-5-4-6-25(17-24)36-3)31-27(32-34)23-9-7-21(8-10-23)11-14-33-15-12-22(18-29)13-16-33/h4-10,17,20,22H,11-16,19H2,1-3H3,(H,30,35)
InChIKeyPOJUQLBIOWNVSX-UHFFFAOYSA-N
XLogP3.92
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555583) is 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(C#N)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is POJUQLBIOWNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-20(2)30-26(35)19-34-28(24-5-4-6-25(17-24)36-3)31-27(32-34)23-9-7-21(8-10-23)11-14-33-15-12-22(18-29)13-16-33/h4-10,17,20,22H,11-16,19H2,1-3H3,(H,30,35).
What are the key properties of 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 486.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-cyanopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).