4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one

C25H25F3N6O3 — CID 169220202

IUPAC4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
SMILESCC#Cc1ccc2c(=O)[nH]nc(C(C)OCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2c1
InChIInChI=1S/C25H25F3N6O3/c1-3-4-17-5-6-19-20(13-17)22(31-32-23(19)36)16(2)37-12-7-21(35)33-8-10-34(11-9-33)24-29-14-18(15-30-24)25(26,27)28/h5-6,13-16H,7-12H2,1-2H3,(H,32,36)
InChIKeyXSBFBUMKURKORI-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.92
Rot. Bonds6

About 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one

4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one (PubChem CID 169220202) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
PubChem CID169220202
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
SMILESCC#Cc1ccc2c(=O)[nH]nc(C(C)OCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2c1
InChIInChI=1S/C25H25F3N6O3/c1-3-4-17-5-6-19-20(13-17)22(31-32-23(19)36)16(2)37-12-7-21(35)33-8-10-34(11-9-33)24-29-14-18(15-30-24)25(26,27)28/h5-6,13-16H,7-12H2,1-2H3,(H,32,36)
InChIKeyXSBFBUMKURKORI-UHFFFAOYSA-N
XLogP2.92
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?
The IUPAC name of 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one (CID 169220202) is 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one.
What is the SMILES notation for 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?
The canonical SMILES for 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one is CC#Cc1ccc2c(=O)[nH]nc(C(C)OCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2c1.
What is the InChIKey of 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?
The InChIKey is XSBFBUMKURKORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-3-4-17-5-6-19-20(13-17)22(31-32-23(19)36)16(2)37-12-7-21(35)33-8-10-34(11-9-33)24-29-14-18(15-30-24)25(26,27)28/h5-6,13-16H,7-12H2,1-2H3,(H,32,36).
What are the key properties of 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?
4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one has a molecular weight of 514.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one is sourced from PubChem (CID 169220202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).