1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide

C21H31N7O — CID 56875334

About 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide

1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide (PubChem CID 56875334) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 56875334
• Molecular Formula: C21H31N7O
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.26
• IUPAC Name: 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCn1cnnc1)C1CCCN(C2CCN(Cc3ccncc3)CC2)C1
• InChI: InChI=1S/C21H31N7O/c29-21(23-9-13-27-16-24-25-17-27)19-2-1-10-28(15-19)20-5-11-26(12-6-20)14-18-3-7-22-8-4-18/h3-4,7-8,16-17,19-20H,1-2,5-6,9-15H2,(H,23,29)
• InChIKey: YOXBFGRLBAUMEP-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide (CID 56875334) is 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide is O=C(NCCn1cnnc1)C1CCCN(C2CCN(Cc3ccncc3)CC2)C1.

What is the InChIKey of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is YOXBFGRLBAUMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c29-21(23-9-13-27-16-24-25-17-27)19-2-1-10-28(15-19)20-5-11-26(12-6-20)14-18-3-7-22-8-4-18/h3-4,7-8,16-17,19-20H,1-2,5-6,9-15H2,(H,23,29).

What are the key properties of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide?

1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56875334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).