1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one

C33H26F3N3O4 — CID 68525681

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one
SMILESCc1cc(N2CC=CN(Cc3ccc4c(c3)OCO4)C2=O)ccc1Oc1ccc(C=Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C33H26F3N3O4/c1-22-17-27(39-16-2-15-38(32(39)40)20-25-7-12-29-30(18-25)42-21-41-29)11-13-28(22)43-31-14-8-24(19-37-31)4-3-23-5-9-26(10-6-23)33(34,35)36/h2-15,17-19H,16,20-21H2,1H3
InChIKeyCQMZWCMWGLBGMC-UHFFFAOYSA-N
MW585.58 g/mol
LogP8.06
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one (PubChem CID 68525681) has the molecular formula C33H26F3N3O4 and a molecular weight of 585.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one
PubChem CID68525681
Molecular FormulaC33H26F3N3O4
Molecular Weight585.58 g/mol
Exact Mass585.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one
SMILESCc1cc(N2CC=CN(Cc3ccc4c(c3)OCO4)C2=O)ccc1Oc1ccc(C=Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C33H26F3N3O4/c1-22-17-27(39-16-2-15-38(32(39)40)20-25-7-12-29-30(18-25)42-21-41-29)11-13-28(22)43-31-14-8-24(19-37-31)4-3-23-5-9-26(10-6-23)33(34,35)36/h2-15,17-19H,16,20-21H2,1H3
InChIKeyCQMZWCMWGLBGMC-UHFFFAOYSA-N
XLogP8.06
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one (CID 68525681) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one is Cc1cc(N2CC=CN(Cc3ccc4c(c3)OCO4)C2=O)ccc1Oc1ccc(C=Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one?
The InChIKey is CQMZWCMWGLBGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O4/c1-22-17-27(39-16-2-15-38(32(39)40)20-25-7-12-29-30(18-25)42-21-41-29)11-13-28(22)43-31-14-8-24(19-37-31)4-3-23-5-9-26(10-6-23)33(34,35)36/h2-15,17-19H,16,20-21H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one has a molecular weight of 585.58 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one is sourced from PubChem (CID 68525681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).