3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C19H20F6N4O — CID 155284533

IUPAC3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCCN(CC(F)(F)F)C2)nn1
InChIInChI=1S/C19H20F6N4O/c1-11-7-12(19(23,24)25)8-15(30)17(11)14-4-5-16(28-27-14)26-13-3-2-6-29(9-13)10-18(20,21)22/h4-5,7-8,13,30H,2-3,6,9-10H2,1H3,(H,26,28)
InChIKeyLBPGPLDCCFSKES-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.62
Rot. Bonds4

About 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284533) has the molecular formula C19H20F6N4O and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284533
Molecular FormulaC19H20F6N4O
Molecular Weight434.38 g/mol
Exact Mass434.15
IUPAC Name3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCCN(CC(F)(F)F)C2)nn1
InChIInChI=1S/C19H20F6N4O/c1-11-7-12(19(23,24)25)8-15(30)17(11)14-4-5-16(28-27-14)26-13-3-2-6-29(9-13)10-18(20,21)22/h4-5,7-8,13,30H,2-3,6,9-10H2,1H3,(H,26,28)
InChIKeyLBPGPLDCCFSKES-UHFFFAOYSA-N
XLogP4.62
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284533) is 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCCN(CC(F)(F)F)C2)nn1.
What is the InChIKey of 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is LBPGPLDCCFSKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4O/c1-11-7-12(19(23,24)25)8-15(30)17(11)14-4-5-16(28-27-14)26-13-3-2-6-29(9-13)10-18(20,21)22/h4-5,7-8,13,30H,2-3,6,9-10H2,1H3,(H,26,28).
What are the key properties of 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 434.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).