4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C26H32ClF2N3O3 — CID 54574047

About 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 54574047) has the molecular formula C26H32ClF2N3O3 and a molecular weight of 508.01 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
• PubChem CID: 54574047
• Molecular Formula: C26H32ClF2N3O3
• Molecular Weight: 508.01 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCC(=O)c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C26H32ClF2N3O3/c1-35-25-15-23(30)20(27)14-19(25)26(34)31-16-17-8-11-32(12-9-17)10-4-2-3-5-24(33)18-6-7-21(28)22(29)13-18/h6-7,13-15,17H,2-5,8-12,16,30H2,1H3,(H,31,34)
• InChIKey: ZZHWJEYRYGQFQZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.01
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

The IUPAC name of 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 54574047) is 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

What is the SMILES notation for 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCC(=O)c2ccc(F)c(F)c2)CC1.

What is the InChIKey of 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

The InChIKey is ZZHWJEYRYGQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF2N3O3/c1-35-25-15-23(30)20(27)14-19(25)26(34)31-16-17-8-11-32(12-9-17)10-4-2-3-5-24(33)18-6-7-21(28)22(29)13-18/h6-7,13-15,17H,2-5,8-12,16,30H2,1H3,(H,31,34).

What are the key properties of 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 508.01 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 54574047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).