(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol

C20H25F3N4O2 — CID 146861860

IUPAC(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol
SMILESCC(C)(C)OC(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(14-7-5-4-6-8-14)17(25-24-16)20(21,22)23/h4-8,13,18,28H,9-12H2,1-3H3
InChIKeySKUQNZGCLPNUAD-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.38
Rot. Bonds4

About (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol

(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol (PubChem CID 146861860) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol
PubChem CID146861860
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol
SMILESCC(C)(C)OC(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(14-7-5-4-6-8-14)17(25-24-16)20(21,22)23/h4-8,13,18,28H,9-12H2,1-3H3
InChIKeySKUQNZGCLPNUAD-UHFFFAOYSA-N
XLogP3.38
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 24880031
4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
CID 69047075
tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 174582941
[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone
CID 58257827
[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 166485574
3-chloro-4-phenyl-6-piperazin-1-ylpyridazine
CID 174582943
4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid
CID 87276901
3-(4-tert-butylpiperazin-1-yl)-5-(trifluoromethyl)pyridazine
CID 133059610
3-methyl-4-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridazine
CID 167752923
4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10207537
3-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 42110742
N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068778

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol?
The IUPAC name of (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol (CID 146861860) is (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol.
What is the SMILES notation for (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol?
The canonical SMILES for (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol is CC(C)(C)OC(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nn2)CC1.
What is the InChIKey of (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol?
The InChIKey is SKUQNZGCLPNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(14-7-5-4-6-8-14)17(25-24-16)20(21,22)23/h4-8,13,18,28H,9-12H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol?
(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol has a molecular weight of 410.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol is sourced from PubChem (CID 146861860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).