3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole

C21H21BrF3N3O — CID 25160049

IUPAC3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)c2n[nH]c(Br)c2c1
InChIInChI=1S/C21H21BrF3N3O/c22-19-17-11-16(21(23,24)25)10-14(18(17)27-28-19)12-29-13-20(6-8-26-9-7-20)15-4-2-1-3-5-15/h1-5,10-11,26H,6-9,12-13H2,(H,27,28)
InChIKeyNGKUGOUYYUAGGB-UHFFFAOYSA-N
MW468.32 g/mol
LogP5.18
Rot. Bonds5

About 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole

3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole (PubChem CID 25160049) has the molecular formula C21H21BrF3N3O and a molecular weight of 468.32 g/mol. Its IUPAC name is 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole.

Molecular Properties

Compound Name3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole
PubChem CID25160049
Molecular FormulaC21H21BrF3N3O
Molecular Weight468.32 g/mol
Exact Mass467.08
IUPAC Name3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)c2n[nH]c(Br)c2c1
InChIInChI=1S/C21H21BrF3N3O/c22-19-17-11-16(21(23,24)25)10-14(18(17)27-28-19)12-29-13-20(6-8-26-9-7-20)15-4-2-1-3-5-15/h1-5,10-11,26H,6-9,12-13H2,(H,27,28)
InChIKeyNGKUGOUYYUAGGB-UHFFFAOYSA-N
XLogP5.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
The IUPAC name of 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole (CID 25160049) is 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole.
What is the SMILES notation for 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
The canonical SMILES for 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole is FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)c2n[nH]c(Br)c2c1.
What is the InChIKey of 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
The InChIKey is NGKUGOUYYUAGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N3O/c22-19-17-11-16(21(23,24)25)10-14(18(17)27-28-19)12-29-13-20(6-8-26-9-7-20)15-4-2-1-3-5-15/h1-5,10-11,26H,6-9,12-13H2,(H,27,28).
What are the key properties of 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole has a molecular weight of 468.32 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole is sourced from PubChem (CID 25160049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).