2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one

C19H18F3N5O — CID 17430873

IUPAC2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)15-5-6-17(23-12-15)26-9-7-25(8-10-26)13-27-18(28)16-4-2-1-3-14(16)11-24-27/h1-6,11-12H,7-10,13H2
InChIKeyUEGVQGGALFVWNE-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.59
Rot. Bonds3

About 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one

2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one (PubChem CID 17430873) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
PubChem CID17430873
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)15-5-6-17(23-12-15)26-9-7-25(8-10-26)13-27-18(28)16-4-2-1-3-14(16)11-24-27/h1-6,11-12H,7-10,13H2
InChIKeyUEGVQGGALFVWNE-UHFFFAOYSA-N
XLogP2.59
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one (CID 17430873) is 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one?
The InChIKey is UEGVQGGALFVWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)15-5-6-17(23-12-15)26-9-7-25(8-10-26)13-27-18(28)16-4-2-1-3-14(16)11-24-27/h1-6,11-12H,7-10,13H2.
What are the key properties of 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one?
2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one has a molecular weight of 389.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 17430873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).