2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide

C27H32ClF3N2O3 — CID 157130819

About 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide

2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide (PubChem CID 157130819) has the molecular formula C27H32ClF3N2O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide
• PubChem CID: 157130819
• Molecular Formula: C27H32ClF3N2O3
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CCCCC(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
• InChI: InChI=1S/C27H32ClF3N2O3/c1-32(2)25(35)22-13-12-21(18-23(22)28)33-16-14-19(15-17-33)8-6-7-11-24(34)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-10,12-13,18-19,36H,6-8,11,14-17H2,1-2H3
• InChIKey: JRLQGZNPJSURBF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide (CID 157130819) is 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC(CCCCC(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide?

The InChIKey is JRLQGZNPJSURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O3/c1-32(2)25(35)22-13-12-21(18-23(22)28)33-16-14-19(15-17-33)8-6-7-11-24(34)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-10,12-13,18-19,36H,6-8,11,14-17H2,1-2H3.

What are the key properties of 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide?

2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide has a molecular weight of 525.01 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 157130819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).