N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C34H33F8N3O2 — CID 19367083

About N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 19367083) has the molecular formula C34H33F8N3O2 and a molecular weight of 667.64 g/mol. Its IUPAC name is N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 19367083
• Molecular Formula: C34H33F8N3O2
• Molecular Weight: 667.64 g/mol
• Exact Mass: 667.24
• IUPAC Name: N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CC2(CCN(CCC(CN(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)c(F)c3)CC2)c2ccccc21
• InChI: InChI=1S/C34H33F8N3O2/c1-21(46)45-20-32(27-5-3-4-6-30(27)45)10-13-44(14-11-32)12-9-23(22-7-8-28(35)29(36)17-22)19-43(2)31(47)24-15-25(33(37,38)39)18-26(16-24)34(40,41)42/h3-8,15-18,23H,9-14,19-20H2,1-2H3
• InChIKey: HXEQAEDNKGHLRE-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.64
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 19367083) is N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(=O)N1CC2(CCN(CCC(CN(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)c(F)c3)CC2)c2ccccc21.

What is the InChIKey of N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is HXEQAEDNKGHLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F8N3O2/c1-21(46)45-20-32(27-5-3-4-6-30(27)45)10-13-44(14-11-32)12-9-23(22-7-8-28(35)29(36)17-22)19-43(2)31(47)24-15-25(33(37,38)39)18-26(16-24)34(40,41)42/h3-8,15-18,23H,9-14,19-20H2,1-2H3.

What are the key properties of N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 667.64 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-difluorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 19367083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).