2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

C22H26F3NO4 — CID 167706662

About 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 167706662) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

• Compound Name: 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
• PubChem CID: 167706662
• Molecular Formula: C22H26F3NO4
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.18
• IUPAC Name: 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
• SMILES: Cc1cc([C@@H]2CCN(C(=O)C3CC4(COC(=O)C4)C3)C[C@@H]2C)ccc1OC(F)(F)F
• InChI: InChI=1S/C22H26F3NO4/c1-13-7-15(3-4-18(13)30-22(23,24)25)17-5-6-26(11-14(17)2)20(28)16-8-21(9-16)10-19(27)29-12-21/h3-4,7,14,16-17H,5-6,8-12H2,1-2H3/t14-,16?,17+,21?/m0/s1
• InChIKey: ZETGYSSXBNOPTC-XXGLHCKMSA-N
• XLogP: 4.19
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?

The IUPAC name of 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 167706662) is 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

What is the SMILES notation for 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?

The canonical SMILES for 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is Cc1cc([C@@H]2CCN(C(=O)C3CC4(COC(=O)C4)C3)C[C@@H]2C)ccc1OC(F)(F)F.

What is the InChIKey of 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?

The InChIKey is ZETGYSSXBNOPTC-XXGLHCKMSA-N. The full InChI is InChI=1S/C22H26F3NO4/c1-13-7-15(3-4-18(13)30-22(23,24)25)17-5-6-26(11-14(17)2)20(28)16-8-21(9-16)10-19(27)29-12-21/h3-4,7,14,16-17H,5-6,8-12H2,1-2H3/t14-,16?,17+,21?/m0/s1.

What are the key properties of 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?

2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 425.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 167706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).