4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide

C29H29N7O3 — CID 23768522

About 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide

4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 23768522) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 23768522
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
• SMILES: N#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(=O)c3ccncc3)CC2)cc1
• InChI: InChI=1S/C29H29N7O3/c30-20-21-1-3-22(4-2-21)27(37)33-25-19-24(29(39)35-13-11-32-12-14-35)5-6-26(25)34-15-17-36(18-16-34)28(38)23-7-9-31-10-8-23/h1-10,19,32H,11-18H2,(H,33,37)
• InChIKey: XQOZEZXJQPHPJM-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 121.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide?

The IUPAC name of 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 23768522) is 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide.

What is the SMILES notation for 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide?

The canonical SMILES for 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide is N#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(=O)c3ccncc3)CC2)cc1.

What is the InChIKey of 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide?

The InChIKey is XQOZEZXJQPHPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c30-20-21-1-3-22(4-2-21)27(37)33-25-19-24(29(39)35-13-11-32-12-14-35)5-6-26(25)34-15-17-36(18-16-34)28(38)23-7-9-31-10-8-23/h1-10,19,32H,11-18H2,(H,33,37).

What are the key properties of 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide?

4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 523.60 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 23768522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).