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

C27H25F2N5O — CID 46856173

IUPAC2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C27H25F2N5O/c28-23-11-10-20(17-24(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)
InChIKeyDDDBQQKKKLCZEV-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.26
Rot. Bonds6

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

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 46856173) has the molecular formula C27H25F2N5O and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
PubChem CID46856173
Molecular FormulaC27H25F2N5O
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C27H25F2N5O/c28-23-11-10-20(17-24(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)
InChIKeyDDDBQQKKKLCZEV-UHFFFAOYSA-N
XLogP4.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 141339870
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
CID 46854081
N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855899
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542787
N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 141339862
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
N-(3,4-difluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 29325843
2-[4-(5-benzyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 133451787
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4566699
3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30739246
N-(3-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036821

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide (CID 46856173) is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide is O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is DDDBQQKKKLCZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O/c28-23-11-10-20(17-24(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-(3,4-difluorophenyl)acetamide?
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 473.53 g/mol, XLogP of 4.26, 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-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 46856173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).