3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C19H20F6N4O — CID 155284550

IUPAC3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C(F)(F)F)c(N[C@@H]2CCCN(C)C2)nn1
InChIInChI=1S/C19H20F6N4O/c1-10-6-11(18(20,21)22)7-15(30)16(10)14-8-13(19(23,24)25)17(28-27-14)26-12-4-3-5-29(2)9-12/h6-8,12,30H,3-5,9H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyPYNXLMPTNSXSOP-GFCCVEGCSA-N
MW434.38 g/mol
LogP4.70
Rot. Bonds3

About 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284550) has the molecular formula C19H20F6N4O and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284550
Molecular FormulaC19H20F6N4O
Molecular Weight434.38 g/mol
Exact Mass434.15
IUPAC Name3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C(F)(F)F)c(N[C@@H]2CCCN(C)C2)nn1
InChIInChI=1S/C19H20F6N4O/c1-10-6-11(18(20,21)22)7-15(30)16(10)14-8-13(19(23,24)25)17(28-27-14)26-12-4-3-5-29(2)9-12/h6-8,12,30H,3-5,9H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyPYNXLMPTNSXSOP-GFCCVEGCSA-N
XLogP4.70
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.70
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-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284550) is 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cc(C(F)(F)F)c(N[C@@H]2CCCN(C)C2)nn1.
What is the InChIKey of 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PYNXLMPTNSXSOP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F6N4O/c1-10-6-11(18(20,21)22)7-15(30)16(10)14-8-13(19(23,24)25)17(28-27-14)26-12-4-3-5-29(2)9-12/h6-8,12,30H,3-5,9H2,1-2H3,(H,26,28)/t12-/m1/s1.
What are the key properties of 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 434.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).