2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one

C18H22F3N3O3 — CID 167201507

IUPAC2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOC[C@H](C)N(C)c1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c1-12(11-26-3)23(2)15-9-22-24(17(25)16(15)18(19,20)21)10-13-5-7-14(27-4)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyIKDXSVPBNYJOMU-LBPRGKRZSA-N
MW385.39 g/mol
LogP2.79
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one

2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 167201507) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID167201507
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOC[C@H](C)N(C)c1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c1-12(11-26-3)23(2)15-9-22-24(17(25)16(15)18(19,20)21)10-13-5-7-14(27-4)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyIKDXSVPBNYJOMU-LBPRGKRZSA-N
XLogP2.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one (CID 167201507) is 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one is COC[C@H](C)N(C)c1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is IKDXSVPBNYJOMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-12(11-26-3)23(2)15-9-22-24(17(25)16(15)18(19,20)21)10-13-5-7-14(27-4)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one?
2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 385.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167201507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).