[2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate

C24H24ClF4N3O3 — CID 25161093

IUPAC[2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate
SMILESCN1CCC(COC(COC(=O)C(F)(F)F)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24ClF4N3O3/c1-32-8-6-23(7-9-32,16-2-4-18(26)5-3-16)14-35-20(13-34-22(33)24(27,28)29)19-11-17(25)10-15-12-30-31-21(15)19/h2-5,10-12,20H,6-9,13-14H2,1H3,(H,30,31)
InChIKeyVNBQRORCAXPISM-UHFFFAOYSA-N
MW513.92 g/mol
LogP5.18
Rot. Bonds7

About [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate

[2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate (PubChem CID 25161093) has the molecular formula C24H24ClF4N3O3 and a molecular weight of 513.92 g/mol. Its IUPAC name is [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate
PubChem CID25161093
Molecular FormulaC24H24ClF4N3O3
Molecular Weight513.92 g/mol
Exact Mass513.14
IUPAC Name[2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate
SMILESCN1CCC(COC(COC(=O)C(F)(F)F)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24ClF4N3O3/c1-32-8-6-23(7-9-32,16-2-4-18(26)5-3-16)14-35-20(13-34-22(33)24(27,28)29)19-11-17(25)10-15-12-30-31-21(15)19/h2-5,10-12,20H,6-9,13-14H2,1H3,(H,30,31)
InChIKeyVNBQRORCAXPISM-UHFFFAOYSA-N
XLogP5.18
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate (CID 25161093) is [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate is CN1CCC(COC(COC(=O)C(F)(F)F)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is VNBQRORCAXPISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N3O3/c1-32-8-6-23(7-9-32,16-2-4-18(26)5-3-16)14-35-20(13-34-22(33)24(27,28)29)19-11-17(25)10-15-12-30-31-21(15)19/h2-5,10-12,20H,6-9,13-14H2,1H3,(H,30,31).
What are the key properties of [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate?
[2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 513.92 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 25161093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).