4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide

C41H42ClN7O2 — CID 73437742

About 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide

4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide (PubChem CID 73437742) has the molecular formula C41H42ClN7O2 and a molecular weight of 700.29 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 73437742
• Molecular Formula: C41H42ClN7O2
• Molecular Weight: 700.29 g/mol
• Exact Mass: 699.31
• IUPAC Name: 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
• SMILES: Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5cccc(-c6cccnc6)c5)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1
• InChI: InChI=1S/C41H42ClN7O2/c1-28-36(10-11-37(42)39(28)33-8-4-18-44-26-33)41(51)47-34-13-19-48(20-14-34)27-29-9-12-38(45-24-29)49-21-15-35(16-22-49)46-40(50)31-6-2-5-30(23-31)32-7-3-17-43-25-32/h2-12,17-18,23-26,34-35H,13-16,19-22,27H2,1H3,(H,46,50)(H,47,51)
• InChIKey: UOCABBWFOXPFJD-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.29
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide (CID 73437742) is 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide is Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5cccc(-c6cccnc6)c5)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1.

What is the InChIKey of 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

The InChIKey is UOCABBWFOXPFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN7O2/c1-28-36(10-11-37(42)39(28)33-8-4-18-44-26-33)41(51)47-34-13-19-48(20-14-34)27-29-9-12-38(45-24-29)49-21-15-35(16-22-49)46-40(50)31-6-2-5-30(23-31)32-7-3-17-43-25-32/h2-12,17-18,23-26,34-35H,13-16,19-22,27H2,1H3,(H,46,50)(H,47,51).

What are the key properties of 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 700.29 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 73437742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).