1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C24H26F3N3O — CID 22012179

IUPAC1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1ccc2n[nH]c(CCCCN3CCC4(CC3)OCc3ccccc34)c2c1
InChIInChI=1S/C24H26F3N3O/c25-24(26,27)18-8-9-22-19(15-18)21(28-29-22)7-3-4-12-30-13-10-23(11-14-30)20-6-2-1-5-17(20)16-31-23/h1-2,5-6,8-9,15H,3-4,7,10-14,16H2,(H,28,29)
InChIKeySLUOZPZLNJOZLH-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.43
Rot. Bonds5

About 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 22012179) has the molecular formula C24H26F3N3O and a molecular weight of 429.49 g/mol. Its IUPAC name is 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID22012179
Molecular FormulaC24H26F3N3O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1ccc2n[nH]c(CCCCN3CCC4(CC3)OCc3ccccc34)c2c1
InChIInChI=1S/C24H26F3N3O/c25-24(26,27)18-8-9-22-19(15-18)21(28-29-22)7-3-4-12-30-13-10-23(11-14-30)20-6-2-1-5-17(20)16-31-23/h1-2,5-6,8-9,15H,3-4,7,10-14,16H2,(H,28,29)
InChIKeySLUOZPZLNJOZLH-UHFFFAOYSA-N
XLogP5.43
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 22012179) is 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is FC(F)(F)c1ccc2n[nH]c(CCCCN3CCC4(CC3)OCc3ccccc34)c2c1.
What is the InChIKey of 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is SLUOZPZLNJOZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O/c25-24(26,27)18-8-9-22-19(15-18)21(28-29-22)7-3-4-12-30-13-10-23(11-14-30)20-6-2-1-5-17(20)16-31-23/h1-2,5-6,8-9,15H,3-4,7,10-14,16H2,(H,28,29).
What are the key properties of 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 429.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 22012179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).