2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol

C22H21F3N4O — CID 140555710

IUPAC2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
SMILESOc1ccccc1-c1nnccc1N1CCNC(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)16-5-3-4-15(12-16)13-17-14-29(11-10-26-17)19-8-9-27-28-21(19)18-6-1-2-7-20(18)30/h1-9,12,17,26,30H,10-11,13-14H2
InChIKeyCXYCXBTZUPPMJP-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.89
Rot. Bonds4

About 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol

2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 140555710) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID140555710
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
SMILESOc1ccccc1-c1nnccc1N1CCNC(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)16-5-3-4-15(12-16)13-17-14-29(11-10-26-17)19-8-9-27-28-21(19)18-6-1-2-7-20(18)30/h1-9,12,17,26,30H,10-11,13-14H2
InChIKeyCXYCXBTZUPPMJP-UHFFFAOYSA-N
XLogP3.89
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol (CID 140555710) is 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol is Oc1ccccc1-c1nnccc1N1CCNC(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is CXYCXBTZUPPMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)16-5-3-4-15(12-16)13-17-14-29(11-10-26-17)19-8-9-27-28-21(19)18-6-1-2-7-20(18)30/h1-9,12,17,26,30H,10-11,13-14H2.
What are the key properties of 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 414.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 140555710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).