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

C27H25ClFN5O — CID 46856174

IUPAC2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H25ClFN5O/c28-23-17-20(10-11-24(23)29)30-26(35)18-33-12-14-34(15-13-33)27-22-9-5-4-8-21(22)25(31-32-27)16-19-6-2-1-3-7-19/h1-11,17H,12-16,18H2,(H,30,35)
InChIKeyYZLDPQIQVYSHTH-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.77
Rot. Bonds6

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

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 46856174) has the molecular formula C27H25ClFN5O and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID46856174
Molecular FormulaC27H25ClFN5O
Molecular Weight489.98 g/mol
Exact Mass489.17
IUPAC Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H25ClFN5O/c28-23-17-20(10-11-24(23)29)30-26(35)18-33-12-14-34(15-13-33)27-22-9-5-4-8-21(22)25(31-32-27)16-19-6-2-1-3-7-19/h1-11,17H,12-16,18H2,(H,30,35)
InChIKeyYZLDPQIQVYSHTH-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.77
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-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 46856174) is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is YZLDPQIQVYSHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O/c28-23-17-20(10-11-24(23)29)30-26(35)18-33-12-14-34(15-13-33)27-22-9-5-4-8-21(22)25(31-32-27)16-19-6-2-1-3-7-19/h1-11,17H,12-16,18H2,(H,30,35).
What are the key properties of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 489.98 g/mol, XLogP of 4.77, 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-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 46856174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).