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

C27H27ClF3N3O — CID 166989277

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

[6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (PubChem CID 166989277) has the molecular formula C27H27ClF3N3O and a molecular weight of 501.98 g/mol. Its IUPAC name is [6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
• PubChem CID: 166989277
• Molecular Formula: C27H27ClF3N3O
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.18
• IUPAC Name: [6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
• SMILES: Cc1cccc(-c2nc(CO)c(N3CCC4(CC3)Cc3ccc(C(F)(F)F)cc3C4)nc2C)c1Cl
• InChI: InChI=1S/C27H27ClF3N3O/c1-16-4-3-5-21(23(16)28)24-17(2)32-25(22(15-35)33-24)34-10-8-26(9-11-34)13-18-6-7-20(27(29,30)31)12-19(18)14-26/h3-7,12,35H,8-11,13-15H2,1-2H3
• InChIKey: AVGRUQRFPCFBFW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (CID 166989277) is [6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

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

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

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

The InChIKey is AVGRUQRFPCFBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O/c1-16-4-3-5-21(23(16)28)24-17(2)32-25(22(15-35)33-24)34-10-8-26(9-11-34)13-18-6-7-20(27(29,30)31)12-19(18)14-26/h3-7,12,35H,8-11,13-15H2,1-2H3.

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

[6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol has a molecular weight of 501.98 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-chloro-3-methylphenyl)-5-methyl-3-[5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 166989277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).