1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]

C27H26ClF3N4O — CID 166989500

About 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]

1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine] (PubChem CID 166989500) has the molecular formula C27H26ClF3N4O and a molecular weight of 514.98 g/mol. Its IUPAC name is 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine].

Molecular Properties

• Compound Name: 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
• PubChem CID: 166989500
• Molecular Formula: C27H26ClF3N4O
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
• SMILES: Cc1cccc(-c2nc(CN=O)c(N3CCC4(CC3)Cc3ccc(C(F)(F)F)cc3C4)nc2C)c1Cl
• InChI: InChI=1S/C27H26ClF3N4O/c1-16-4-3-5-21(23(16)28)24-17(2)33-25(22(34-24)15-32-36)35-10-8-26(9-11-35)13-18-6-7-20(27(29,30)31)12-19(18)14-26/h3-7,12H,8-11,13-15H2,1-2H3
• InChIKey: LZNJFDKJEMQMNB-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 58.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?

The IUPAC name of 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine] (CID 166989500) is 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine].

What is the SMILES notation for 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?

The canonical SMILES for 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine] is Cc1cccc(-c2nc(CN=O)c(N3CCC4(CC3)Cc3ccc(C(F)(F)F)cc3C4)nc2C)c1Cl.

What is the InChIKey of 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?

The InChIKey is LZNJFDKJEMQMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O/c1-16-4-3-5-21(23(16)28)24-17(2)33-25(22(34-24)15-32-36)35-10-8-26(9-11-35)13-18-6-7-20(27(29,30)31)12-19(18)14-26/h3-7,12H,8-11,13-15H2,1-2H3.

What are the key properties of 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?

1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine] has a molecular weight of 514.98 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine] is sourced from PubChem (CID 166989500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).