2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide

C27H32ClF4N3O3 — CID 146316235

About 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 146316235) has the molecular formula C27H32ClF4N3O3 and a molecular weight of 558.02 g/mol. Its IUPAC name is 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 146316235
• Molecular Formula: C27H32ClF4N3O3
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(F)(CCCN(C)C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
• InChI: InChI=1S/C27H32ClF4N3O3/c1-33(2)23(36)21-11-10-20(18-22(21)28)35-16-13-25(29,14-17-35)12-7-15-34(3)24(37)26(38,27(30,31)32)19-8-5-4-6-9-19/h4-6,8-11,18,38H,7,12-17H2,1-3H3
• InChIKey: GWWXXYOKYNYCJF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 146316235) is 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(F)(CCCN(C)C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl.

What is the InChIKey of 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide?

The InChIKey is GWWXXYOKYNYCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF4N3O3/c1-33(2)23(36)21-11-10-20(18-22(21)28)35-16-13-25(29,14-17-35)12-7-15-34(3)24(37)26(38,27(30,31)32)19-8-5-4-6-9-19/h4-6,8-11,18,38H,7,12-17H2,1-3H3.

What are the key properties of 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide?

2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 558.02 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 146316235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).