3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole

C20H18F6N4 — CID 18663219

IUPAC3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole
SMILESFC(F)(F)c1cc(N2CCN(Cc3[nH]nc4ccccc34)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N4/c21-19(22,23)13-9-14(20(24,25)26)11-15(10-13)30-7-5-29(6-8-30)12-18-16-3-1-2-4-17(16)27-28-18/h1-4,9-11H,5-8,12H2,(H,27,28)
InChIKeyBEBHQUPOKHXDSV-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.92
Rot. Bonds3

About 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole

3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole (PubChem CID 18663219) has the molecular formula C20H18F6N4 and a molecular weight of 428.38 g/mol. Its IUPAC name is 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole.

Molecular Properties

Compound Name3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole
PubChem CID18663219
Molecular FormulaC20H18F6N4
Molecular Weight428.38 g/mol
Exact Mass428.14
IUPAC Name3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole
SMILESFC(F)(F)c1cc(N2CCN(Cc3[nH]nc4ccccc34)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N4/c21-19(22,23)13-9-14(20(24,25)26)11-15(10-13)30-7-5-29(6-8-30)12-18-16-3-1-2-4-17(16)27-28-18/h1-4,9-11H,5-8,12H2,(H,27,28)
InChIKeyBEBHQUPOKHXDSV-UHFFFAOYSA-N
XLogP4.92
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole?
The IUPAC name of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole (CID 18663219) is 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole.
What is the SMILES notation for 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole?
The canonical SMILES for 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole is FC(F)(F)c1cc(N2CCN(Cc3[nH]nc4ccccc34)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole?
The InChIKey is BEBHQUPOKHXDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4/c21-19(22,23)13-9-14(20(24,25)26)11-15(10-13)30-7-5-29(6-8-30)12-18-16-3-1-2-4-17(16)27-28-18/h1-4,9-11H,5-8,12H2,(H,27,28).
What are the key properties of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole?
3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole has a molecular weight of 428.38 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole is sourced from PubChem (CID 18663219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).