4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one

C23H23F4N5O2 — CID 168994533

IUPAC4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one
SMILESO=C(CCCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H23F4N5O2/c24-18-13-15(23(25,26)27)14-28-21(18)32-11-9-31(10-12-32)20(33)8-4-3-7-19-16-5-1-2-6-17(16)22(34)30-29-19/h1-2,5-6,13-14H,3-4,7-12H2,(H,30,34)
InChIKeyPYUUZUIWSAGWJF-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.54
Rot. Bonds6

About 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one

4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one (PubChem CID 168994533) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one
PubChem CID168994533
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC Name4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one
SMILESO=C(CCCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H23F4N5O2/c24-18-13-15(23(25,26)27)14-28-21(18)32-11-9-31(10-12-32)20(33)8-4-3-7-19-16-5-1-2-6-17(16)22(34)30-29-19/h1-2,5-6,13-14H,3-4,7-12H2,(H,30,34)
InChIKeyPYUUZUIWSAGWJF-UHFFFAOYSA-N
XLogP3.54
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one (CID 168994533) is 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one is O=C(CCCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one?
The InChIKey is PYUUZUIWSAGWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c24-18-13-15(23(25,26)27)14-28-21(18)32-11-9-31(10-12-32)20(33)8-4-3-7-19-16-5-1-2-6-17(16)22(34)30-29-19/h1-2,5-6,13-14H,3-4,7-12H2,(H,30,34).
What are the key properties of 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one?
4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one has a molecular weight of 477.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168994533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).