3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C28H32ClFN6O2 — CID 178164783

IUPAC3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CCN(c5ccc(Cl)c(F)c5)CC4)CC3)c21
InChIInChI=1S/C28H32ClFN6O2/c1-33-27-20(26(32-33)21-6-8-25(37)31-28(21)38)3-2-4-24(27)36-15-13-35(14-16-36)18-9-11-34(12-10-18)19-5-7-22(29)23(30)17-19/h2-5,7,17-18,21H,6,8-16H2,1H3,(H,31,37,38)
InChIKeyUAXIOEGGEFYOAA-UHFFFAOYSA-N
MW539.06 g/mol
LogP3.68
Rot. Bonds4

About 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 178164783) has the molecular formula C28H32ClFN6O2 and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID178164783
Molecular FormulaC28H32ClFN6O2
Molecular Weight539.06 g/mol
Exact Mass538.23
IUPAC Name3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CCN(c5ccc(Cl)c(F)c5)CC4)CC3)c21
InChIInChI=1S/C28H32ClFN6O2/c1-33-27-20(26(32-33)21-6-8-25(37)31-28(21)38)3-2-4-24(27)36-15-13-35(14-16-36)18-9-11-34(12-10-18)19-5-7-22(29)23(30)17-19/h2-5,7,17-18,21H,6,8-16H2,1H3,(H,31,37,38)
InChIKeyUAXIOEGGEFYOAA-UHFFFAOYSA-N
XLogP3.68
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 178164783) is 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CCN(c5ccc(Cl)c(F)c5)CC4)CC3)c21.
What is the InChIKey of 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is UAXIOEGGEFYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O2/c1-33-27-20(26(32-33)21-6-8-25(37)31-28(21)38)3-2-4-24(27)36-15-13-35(14-16-36)18-9-11-34(12-10-18)19-5-7-22(29)23(30)17-19/h2-5,7,17-18,21H,6,8-16H2,1H3,(H,31,37,38).
What are the key properties of 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 539.06 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178164783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).