2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

C31H31F5N2O3 — CID 122181237

About 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 122181237) has the molecular formula C31H31F5N2O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
• PubChem CID: 122181237
• Molecular Formula: C31H31F5N2O3
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
• SMILES: O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1cc(O)ccc12)c1ccc(F)cc1
• InChI: InChI=1S/C31H31F5N2O3/c32-24-3-1-21(2-4-24)27(29(40)37-19-20-15-23(31(34,35)36)18-25(33)16-20)7-11-38-12-9-30(10-13-38)28-6-5-26(39)17-22(28)8-14-41-30/h1-6,15-18,27,39H,7-14,19H2,(H,37,40)
• InChIKey: PEAXKZJSQUEGLG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (CID 122181237) is 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1cc(O)ccc12)c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The InChIKey is PEAXKZJSQUEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2O3/c32-24-3-1-21(2-4-24)27(29(40)37-19-20-15-23(31(34,35)36)18-25(33)16-20)7-11-38-12-9-30(10-13-38)28-6-5-26(39)17-22(28)8-14-41-30/h1-6,15-18,27,39H,7-14,19H2,(H,37,40).

What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 574.59 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 122181237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).