1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C30H36F3N3O5 — CID 118897711

About 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897711) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897711
• Molecular Formula: C30H36F3N3O5
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H36F3N3O5/c1-4-39-23-14-20(15-24(40-5-2)26(23)21-8-6-7-9-22(21)30(31,32)33)17-35-18-29(19-35)16-25(34-41-29)36-12-10-28(3,11-13-36)27(37)38/h6-9,14-15H,4-5,10-13,16-19H2,1-3H3,(H,37,38)
• InChIKey: BOCLAIULCMHYJA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 83.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897711) is 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccccc1C(F)(F)F.

What is the InChIKey of 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is BOCLAIULCMHYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-4-39-23-14-20(15-24(40-5-2)26(23)21-8-6-7-9-22(21)30(31,32)33)17-35-18-29(19-35)16-25(34-41-29)36-12-10-28(3,11-13-36)27(37)38/h6-9,14-15H,4-5,10-13,16-19H2,1-3H3,(H,37,38).

What are the key properties of 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).