N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine

C18H19F3N4O2 — CID 174266260

IUPACN-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3c2OCO3)C1
InChIInChI=1S/C18H19F3N4O2/c1-25-8-2-3-13(9-25)22-17-16-15(26-10-27-16)14(23-24-17)11-4-6-12(7-5-11)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyJRCZQWOLQBWHFY-CYBMUJFWSA-N
MW380.37 g/mol
LogP3.40
Rot. Bonds3

About N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine

N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine (PubChem CID 174266260) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
PubChem CID174266260
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC NameN-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3c2OCO3)C1
InChIInChI=1S/C18H19F3N4O2/c1-25-8-2-3-13(9-25)22-17-16-15(26-10-27-16)14(23-24-17)11-4-6-12(7-5-11)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyJRCZQWOLQBWHFY-CYBMUJFWSA-N
XLogP3.40
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine?
The IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine (CID 174266260) is N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine.
What is the SMILES notation for N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine?
The canonical SMILES for N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3c2OCO3)C1.
What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine?
The InChIKey is JRCZQWOLQBWHFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-25-8-2-3-13(9-25)22-17-16-15(26-10-27-16)14(23-24-17)11-4-6-12(7-5-11)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine?
N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine has a molecular weight of 380.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine is sourced from PubChem (CID 174266260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).