1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole

C28H28F2N4O2 — CID 90666248

IUPAC1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H28F2N4O2/c29-23-7-3-20(4-8-23)27(21-5-9-24(30)10-6-21)2-1-15-32-16-13-25(14-17-32)33-28-12-11-26(34(35)36)18-22(28)19-31-33/h3-12,18-19,25,27H,1-2,13-17H2
InChIKeyJDHFGRDIBVIKTN-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.47
Rot. Bonds8

About 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole

1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole (PubChem CID 90666248) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole.

Molecular Properties

Compound Name1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
PubChem CID90666248
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H28F2N4O2/c29-23-7-3-20(4-8-23)27(21-5-9-24(30)10-6-21)2-1-15-32-16-13-25(14-17-32)33-28-12-11-26(34(35)36)18-22(28)19-31-33/h3-12,18-19,25,27H,1-2,13-17H2
InChIKeyJDHFGRDIBVIKTN-UHFFFAOYSA-N
XLogP6.47
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 21098512
CID 21098512
CID 2986335
CID 2986335
CID 4653102
CID 4653102
CID 280211
CID 280211
CID 168288383
CID 168288383
CID 162646523
CID 162646523
CID 15980219
CID 15980219
CID 2866090
CID 2866090
CID 215739
CID 215739
CID 57394188
CID 57394188
CID 71594536
CID 71594536
CID 71600595
CID 71600595

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole?
The IUPAC name of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole (CID 90666248) is 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole.
What is the SMILES notation for 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole?
The canonical SMILES for 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole is O=[N+]([O-])c1ccc2c(cnn2C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole?
The InChIKey is JDHFGRDIBVIKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c29-23-7-3-20(4-8-23)27(21-5-9-24(30)10-6-21)2-1-15-32-16-13-25(14-17-32)33-28-12-11-26(34(35)36)18-22(28)19-31-33/h3-12,18-19,25,27H,1-2,13-17H2.
What are the key properties of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole?
1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole has a molecular weight of 490.55 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole is sourced from PubChem (CID 90666248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).