5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one

C23H25F3N6O3 — CID 165392564

IUPAC5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
SMILESNc1nc(N2CCN(C(=O)CCOCCc3cccc4c(=O)[nH]ncc34)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O3/c24-23(25,26)18-4-5-19(29-21(18)27)31-8-10-32(11-9-31)20(33)7-13-35-12-6-15-2-1-3-16-17(15)14-28-30-22(16)34/h1-5,14H,6-13H2,(H2,27,29)(H,30,34)
InChIKeyBMSBHEYAEZDNLS-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.22
Rot. Bonds7

About 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one

5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one (PubChem CID 165392564) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
PubChem CID165392564
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
SMILESNc1nc(N2CCN(C(=O)CCOCCc3cccc4c(=O)[nH]ncc34)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O3/c24-23(25,26)18-4-5-19(29-21(18)27)31-8-10-32(11-9-31)20(33)7-13-35-12-6-15-2-1-3-16-17(15)14-28-30-22(16)34/h1-5,14H,6-13H2,(H2,27,29)(H,30,34)
InChIKeyBMSBHEYAEZDNLS-UHFFFAOYSA-N
XLogP2.22
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one (CID 165392564) is 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one is Nc1nc(N2CCN(C(=O)CCOCCc3cccc4c(=O)[nH]ncc34)CC2)ccc1C(F)(F)F.
What is the InChIKey of 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The InChIKey is BMSBHEYAEZDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c24-23(25,26)18-4-5-19(29-21(18)27)31-8-10-32(11-9-31)20(33)7-13-35-12-6-15-2-1-3-16-17(15)14-28-30-22(16)34/h1-5,14H,6-13H2,(H2,27,29)(H,30,34).
What are the key properties of 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one has a molecular weight of 490.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 165392564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).