9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane

C19H21F3N4 — CID 16662417

IUPAC9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(-c3ccc(C(F)(F)F)cc3)nn1)C2
InChIInChI=1S/C19H21F3N4/c1-25-15-3-2-4-16(25)12-26(11-15)18-10-9-17(23-24-18)13-5-7-14(8-6-13)19(20,21)22/h5-10,15-16H,2-4,11-12H2,1H3
InChIKeyZSLOGSYNSRFQFQ-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.84
Rot. Bonds2

About 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane

9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 16662417) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane
PubChem CID16662417
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(-c3ccc(C(F)(F)F)cc3)nn1)C2
InChIInChI=1S/C19H21F3N4/c1-25-15-3-2-4-16(25)12-26(11-15)18-10-9-17(23-24-18)13-5-7-14(8-6-13)19(20,21)22/h5-10,15-16H,2-4,11-12H2,1H3
InChIKeyZSLOGSYNSRFQFQ-UHFFFAOYSA-N
XLogP3.84
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane (CID 16662417) is 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1ccc(-c3ccc(C(F)(F)F)cc3)nn1)C2.
What is the InChIKey of 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is ZSLOGSYNSRFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-25-15-3-2-4-16(25)12-26(11-15)18-10-9-17(23-24-18)13-5-7-14(8-6-13)19(20,21)22/h5-10,15-16H,2-4,11-12H2,1H3.
What are the key properties of 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane?
9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 362.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 16662417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).