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

C23H29ClF3N3O5 — CID 118897663

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

1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897663) has the molecular formula C23H29ClF3N3O5 and a molecular weight of 519.95 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)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-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897663
• Molecular Formula: C23H29ClF3N3O5
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)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(Cl)c1OCC(F)(F)F
• InChI: InChI=1S/C23H29ClF3N3O5/c1-3-33-17-9-15(8-16(24)19(17)34-14-23(25,26)27)11-29-12-22(13-29)10-18(28-35-22)30-6-4-21(2,5-7-30)20(31)32/h8-9H,3-7,10-14H2,1-2H3,(H,31,32)
• InChIKey: KHXYYYLLFUKURL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 83.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)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-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897663) is 1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)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-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)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-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)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(Cl)c1OCC(F)(F)F.

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

The InChIKey is KHXYYYLLFUKURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3O5/c1-3-33-17-9-15(8-16(24)19(17)34-14-23(25,26)27)11-29-12-22(13-29)10-18(28-35-22)30-6-4-21(2,5-7-30)20(31)32/h8-9H,3-7,10-14H2,1-2H3,(H,31,32).

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

1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 519.95 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).