4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one

C22H22F3N5O2 — CID 168994463

IUPAC4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)15-8-9-19(26-14-15)29-10-12-30(13-11-29)20(31)7-3-6-18-16-4-1-2-5-17(16)21(32)28-27-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,32)
InChIKeyHMPLKWZICOWFMJ-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.01
Rot. Bonds5

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

4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one (PubChem CID 168994463) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
PubChem CID168994463
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)15-8-9-19(26-14-15)29-10-12-30(13-11-29)20(31)7-3-6-18-16-4-1-2-5-17(16)21(32)28-27-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,32)
InChIKeyHMPLKWZICOWFMJ-UHFFFAOYSA-N
XLogP3.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one (CID 168994463) is 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one is O=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
The InChIKey is HMPLKWZICOWFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)15-8-9-19(26-14-15)29-10-12-30(13-11-29)20(31)7-3-6-18-16-4-1-2-5-17(16)21(32)28-27-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,32).
What are the key properties of 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one has a molecular weight of 445.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168994463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).