N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide

C40H39ClFN7O2 — CID 118154803

About N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide

N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide (PubChem CID 118154803) has the molecular formula C40H39ClFN7O2 and a molecular weight of 704.25 g/mol. Its IUPAC name is N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide
• PubChem CID: 118154803
• Molecular Formula: C40H39ClFN7O2
• Molecular Weight: 704.25 g/mol
• Exact Mass: 703.28
• IUPAC Name: N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide
• SMILES: O=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1F
• InChI: InChI=1S/C40H39ClFN7O2/c41-37-32(28-5-3-17-43-24-28)7-1-9-34(37)39(50)46-30-13-19-48(20-14-30)26-27-11-12-36(45-23-27)49-21-15-31(16-22-49)47-40(51)35-10-2-8-33(38(35)42)29-6-4-18-44-25-29/h1-12,17-18,23-25,30-31H,13-16,19-22,26H2,(H,46,50)(H,47,51)
• InChIKey: RUUXLJMUDLPWDK-UHFFFAOYSA-N
• XLogP: 6.79
• 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	704.25
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide?

The IUPAC name of N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide (CID 118154803) is N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide.

What is the SMILES notation for N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide?

The canonical SMILES for N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide is O=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1F.

What is the InChIKey of N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide?

The InChIKey is RUUXLJMUDLPWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClFN7O2/c41-37-32(28-5-3-17-43-24-28)7-1-9-34(37)39(50)46-30-13-19-48(20-14-30)26-27-11-12-36(45-23-27)49-21-15-31(16-22-49)47-40(51)35-10-2-8-33(38(35)42)29-6-4-18-44-25-29/h1-12,17-18,23-25,30-31H,13-16,19-22,26H2,(H,46,50)(H,47,51).

What are the key properties of N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide?

N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide has a molecular weight of 704.25 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118154803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).