1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

C35H34F4N3O3S+ — CID 118167750

About 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (PubChem CID 118167750) has the molecular formula C35H34F4N3O3S+ and a molecular weight of 652.73 g/mol. Its IUPAC name is 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118167750
• Molecular Formula: C35H34F4N3O3S+
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.23
• IUPAC Name: 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
• SMILES: CC1C2(CCNCC2)c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2[N+]1(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C35H33F4N3O3S/c1-24-34(17-19-40-20-18-34)31-21-26(33(43)41-22-27-9-5-6-10-30(27)35(37,38)39)11-16-32(31)42(24,23-25-7-3-2-4-8-25)46(44,45)29-14-12-28(36)13-15-29/h2-16,21,24,40H,17-20,22-23H2,1H3/p+1
• InChIKey: PBYKCBLQCUXEDJ-UHFFFAOYSA-O
• XLogP: 6.69
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The IUPAC name of 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (CID 118167750) is 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is CC1C2(CCNCC2)c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2[N+]1(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The InChIKey is PBYKCBLQCUXEDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H33F4N3O3S/c1-24-34(17-19-40-20-18-34)31-21-26(33(43)41-22-27-9-5-6-10-30(27)35(37,38)39)11-16-32(31)42(24,23-25-7-3-2-4-8-25)46(44,45)29-14-12-28(36)13-15-29/h2-16,21,24,40H,17-20,22-23H2,1H3/p+1.

What are the key properties of 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide has a molecular weight of 652.73 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).