3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

C16H21F3N4O — CID 118740829

IUPAC3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESCc1ccc(N2CCCC3(CCN(C(=O)CC(F)(F)F)C3)C2)nn1
InChIInChI=1S/C16H21F3N4O/c1-12-3-4-13(21-20-12)22-7-2-5-15(10-22)6-8-23(11-15)14(24)9-16(17,18)19/h3-4H,2,5-11H2,1H3
InChIKeyXVBZTSNQCTVYLC-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.56
Rot. Bonds2

About 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 118740829) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID118740829
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESCc1ccc(N2CCCC3(CCN(C(=O)CC(F)(F)F)C3)C2)nn1
InChIInChI=1S/C16H21F3N4O/c1-12-3-4-13(21-20-12)22-7-2-5-15(10-22)6-8-23(11-15)14(24)9-16(17,18)19/h3-4H,2,5-11H2,1H3
InChIKeyXVBZTSNQCTVYLC-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (CID 118740829) is 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is Cc1ccc(N2CCCC3(CCN(C(=O)CC(F)(F)F)C3)C2)nn1.
What is the InChIKey of 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is XVBZTSNQCTVYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-12-3-4-13(21-20-12)22-7-2-5-15(10-22)6-8-23(11-15)14(24)9-16(17,18)19/h3-4H,2,5-11H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 118740829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).