5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C30H30Cl2N6O2 — CID 59427752

About 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427752) has the molecular formula C30H30Cl2N6O2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 59427752
• Molecular Formula: C30H30Cl2N6O2
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.18
• IUPAC Name: 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5)cc4Cl)CC3)CC2)cc1
• InChI: InChI=1S/C30H30Cl2N6O2/c31-25-7-3-22(4-8-25)19-35-29(39)24-17-27(32)28(34-20-24)37-15-13-36(14-16-37)26-9-11-38(12-10-26)30(40)23-5-1-21(18-33)2-6-23/h1-8,17,20,26H,9-16,19H2,(H,35,39)
• InChIKey: NXRPGTTZZHWUNK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427752) is 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5)cc4Cl)CC3)CC2)cc1.

What is the InChIKey of 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is NXRPGTTZZHWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O2/c31-25-7-3-22(4-8-25)19-35-29(39)24-17-27(32)28(34-20-24)37-15-13-36(14-16-37)26-9-11-38(12-10-26)30(40)23-5-1-21(18-33)2-6-23/h1-8,17,20,26H,9-16,19H2,(H,35,39).

What are the key properties of 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 577.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).