4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one

C19H20F4N4O3 — CID 50917448

IUPAC4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CCC(Oc3cc(F)cc(C(F)(F)F)c3)CC2)c1=O
InChIInChI=1S/C19H20F4N4O3/c1-26-18(29)16(2-5-25-26)24-11-17(28)27-6-3-14(4-7-27)30-15-9-12(19(21,22)23)8-13(20)10-15/h2,5,8-10,14,24H,3-4,6-7,11H2,1H3
InChIKeyANOMYEAIUACIDG-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.42
Rot. Bonds5

About 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one

4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one (PubChem CID 50917448) has the molecular formula C19H20F4N4O3 and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
PubChem CID50917448
Molecular FormulaC19H20F4N4O3
Molecular Weight428.39 g/mol
Exact Mass428.15
IUPAC Name4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CCC(Oc3cc(F)cc(C(F)(F)F)c3)CC2)c1=O
InChIInChI=1S/C19H20F4N4O3/c1-26-18(29)16(2-5-25-26)24-11-17(28)27-6-3-14(4-7-27)30-15-9-12(19(21,22)23)8-13(20)10-15/h2,5,8-10,14,24H,3-4,6-7,11H2,1H3
InChIKeyANOMYEAIUACIDG-UHFFFAOYSA-N
XLogP2.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one (CID 50917448) is 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one is Cn1nccc(NCC(=O)N2CCC(Oc3cc(F)cc(C(F)(F)F)c3)CC2)c1=O.
What is the InChIKey of 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The InChIKey is ANOMYEAIUACIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O3/c1-26-18(29)16(2-5-25-26)24-11-17(28)27-6-3-14(4-7-27)30-15-9-12(19(21,22)23)8-13(20)10-15/h2,5,8-10,14,24H,3-4,6-7,11H2,1H3.
What are the key properties of 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 428.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 50917448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).