2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H27F3N2O2 — CID 96534875

About 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 96534875) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 96534875
• Molecular Formula: C23H27F3N2O2
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2/c24-23(25,26)19-12-6-7-13-20(19)27-22(30)16-28-14-8-2-5-11-18(28)15-21(29)17-9-3-1-4-10-17/h1,3-4,6-7,9-10,12-13,18,21,29H,2,5,8,11,14-16H2,(H,27,30)/t18-,21-/m1/s1
• InChIKey: CVFSFZOCGDMFRB-WIYYLYMNSA-N
• XLogP: 5.01
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 96534875) is 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is CVFSFZOCGDMFRB-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c24-23(25,26)19-12-6-7-13-20(19)27-22(30)16-28-14-8-2-5-11-18(28)15-21(29)17-9-3-1-4-10-17/h1,3-4,6-7,9-10,12-13,18,21,29H,2,5,8,11,14-16H2,(H,27,30)/t18-,21-/m1/s1.

What are the key properties of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 96534875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).