3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole

C31H26FIN4O2 — CID 71046958

IUPAC3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(N1CCC(F)(I)CC1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26FIN4O2/c32-30(33)18-20-35(21-19-30)29-27-22-26(37(38)39)16-17-28(27)36(34-29)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-17,22H,18-21H2
InChIKeyHJSLNJHQDRJPCW-UHFFFAOYSA-N
MW632.48 g/mol
LogP7.49
Rot. Bonds6

About 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole

3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole (PubChem CID 71046958) has the molecular formula C31H26FIN4O2 and a molecular weight of 632.48 g/mol. Its IUPAC name is 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole
PubChem CID71046958
Molecular FormulaC31H26FIN4O2
Molecular Weight632.48 g/mol
Exact Mass632.11
IUPAC Name3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(N1CCC(F)(I)CC1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26FIN4O2/c32-30(33)18-20-35(21-19-30)29-27-22-26(37(38)39)16-17-28(27)36(34-29)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-17,22H,18-21H2
InChIKeyHJSLNJHQDRJPCW-UHFFFAOYSA-N
XLogP7.49
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-Difluoropiperidin-1-yl)-5-nitro-1-tritylindazole
CID 57686023
3-(4,4-Difluoropiperidin-1-yl)-1-tritylindazol-5-amine
CID 57686300
2-Fluoro-5-(5-nitro-1-tritylindazol-3-yl)aniline
CID 57686425
6-Fluoro-3-[(E)-2-(4-fluorophenyl)-vinyl]-5-nitro-1-trityl-1H-indazole
CID 68928492
6-Fluoro-3-[2-(4-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
CID 68928494
6-fluoro-3-iodo-5-nitro-1-trityl-1H-indazole
CID 68930344
3-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole
CID 68930621
3-[2-(3,4-Difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole
CID 68930622
6-fluoro-3-[(E)-2-(2-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
CID 68930964
6-Fluoro-3-[2-(2-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
CID 68930966
6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
CID 68933665
6-Fluoro-3-[2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
CID 68933667

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole?
The IUPAC name of 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole (CID 71046958) is 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole.
What is the SMILES notation for 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole?
The canonical SMILES for 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole is O=[N+]([O-])c1ccc2c(c1)c(N1CCC(F)(I)CC1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole?
The InChIKey is HJSLNJHQDRJPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FIN4O2/c32-30(33)18-20-35(21-19-30)29-27-22-26(37(38)39)16-17-28(27)36(34-29)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-17,22H,18-21H2.
What are the key properties of 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole?
3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole has a molecular weight of 632.48 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-4-iodopiperidin-1-yl)-5-nitro-1-tritylindazole is sourced from PubChem (CID 71046958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).