(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C34H35F3N2O3 — CID 67087100

About (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 67087100) has the molecular formula C34H35F3N2O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 67087100
• Molecular Formula: C34H35F3N2O3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.26
• IUPAC Name: (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C(F)(F)F)cc34)cc2)cc1
• InChI: InChI=1S/C34H35F3N2O3/c1-3-4-27(19-32(40)41)26-9-12-29(13-10-26)42-22-25-7-5-24(6-8-25)21-39-17-15-33(16-18-39)23-38(2)31-14-11-28(20-30(31)33)34(35,36)37/h5-14,20,27H,15-19,21-23H2,1-2H3,(H,40,41)/t27-/m0/s1
• InChIKey: KOQJZRRRDHXPJJ-MHZLTWQESA-N
• XLogP: 6.85
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 67087100) is (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C(F)(F)F)cc34)cc2)cc1.

What is the InChIKey of (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is KOQJZRRRDHXPJJ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35F3N2O3/c1-3-4-27(19-32(40)41)26-9-12-29(13-10-26)42-22-25-7-5-24(6-8-25)21-39-17-15-33(16-18-39)23-38(2)31-14-11-28(20-30(31)33)34(35,36)37/h5-14,20,27H,15-19,21-23H2,1-2H3,(H,40,41)/t27-/m0/s1.

What are the key properties of (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 576.66 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 67087100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).