3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C21H27F6N3O5 — CID 155833702

About 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155833702) has the molecular formula C21H27F6N3O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 155833702
• Molecular Formula: C21H27F6N3O5
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)NCC1CC2(CCN(Cc3ccc(O)c(C(F)(F)F)c3)CC2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O3.C2HF3O2/c1-24(2)17(27)23-11-14-10-18(28-14)5-7-25(8-6-18)12-13-3-4-16(26)15(9-13)19(20,21)22;3-2(4,5)1(6)7/h3-4,9,14,26H,5-8,10-12H2,1-2H3,(H,23,27);(H,6,7)
• InChIKey: RRFFPRPUMRMDMW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155833702) is 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NCC1CC2(CCN(Cc3ccc(O)c(C(F)(F)F)c3)CC2)O1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The InChIKey is RRFFPRPUMRMDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3.C2HF3O2/c1-24(2)17(27)23-11-14-10-18(28-14)5-7-25(8-6-18)12-13-3-4-16(26)15(9-13)19(20,21)22;3-2(4,5)1(6)7/h3-4,9,14,26H,5-8,10-12H2,1-2H3,(H,23,27);(H,6,7).

What are the key properties of 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 515.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).