2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide

C27H26FN5O — CID 46854080

IUPAC2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C27H26FN5O/c28-21-9-6-10-22(18-21)29-26(34)19-32-13-15-33(16-14-32)27-24-12-5-4-11-23(24)25(30-31-27)17-20-7-2-1-3-8-20/h1-12,18H,13-17,19H2,(H,29,34)
InChIKeyMYWBIOJEOLWSMX-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 46854080) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID46854080
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C27H26FN5O/c28-21-9-6-10-22(18-21)29-26(34)19-32-13-15-33(16-14-32)27-24-12-5-4-11-23(24)25(30-31-27)17-20-7-2-1-3-8-20/h1-12,18H,13-17,19H2,(H,29,34)
InChIKeyMYWBIOJEOLWSMX-UHFFFAOYSA-N
XLogP4.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide (CID 46854080) is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is MYWBIOJEOLWSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c28-21-9-6-10-22(18-21)29-26(34)19-32-13-15-33(16-14-32)27-24-12-5-4-11-23(24)25(30-31-27)17-20-7-2-1-3-8-20/h1-12,18H,13-17,19H2,(H,29,34).
What are the key properties of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 46854080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).