N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide

C29H35F3N4O3 — CID 167665329

About N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide

N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide (PubChem CID 167665329) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide
• PubChem CID: 167665329
• Molecular Formula: C29H35F3N4O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide
• SMILES: Cc1cc(N2CCN(C3CC4(C3)CN(C(=O)[C@@](O)(c3ccccc3)C(F)(F)F)C4)CC2)ccc1C(=O)N(C)C
• InChI: InChI=1S/C29H35F3N4O3/c1-20-15-22(9-10-24(20)25(37)33(2)3)34-11-13-35(14-12-34)23-16-27(17-23)18-36(19-27)26(38)28(39,29(30,31)32)21-7-5-4-6-8-21/h4-10,15,23,39H,11-14,16-19H2,1-3H3/t28-/m0/s1
• InChIKey: LYZLFVWOBIPEHL-NDEPHWFRSA-N
• XLogP: 3.26
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide?

The IUPAC name of N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide (CID 167665329) is N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide.

What is the SMILES notation for N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide?

The canonical SMILES for N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide is Cc1cc(N2CCN(C3CC4(C3)CN(C(=O)[C@@](O)(c3ccccc3)C(F)(F)F)C4)CC2)ccc1C(=O)N(C)C.

What is the InChIKey of N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide?

The InChIKey is LYZLFVWOBIPEHL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-20-15-22(9-10-24(20)25(37)33(2)3)34-11-13-35(14-12-34)23-16-27(17-23)18-36(19-27)26(38)28(39,29(30,31)32)21-7-5-4-6-8-21/h4-10,15,23,39H,11-14,16-19H2,1-3H3/t28-/m0/s1.

What are the key properties of N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide?

N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide has a molecular weight of 544.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide is sourced from PubChem (CID 167665329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).