2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C28H25F4N5O — CID 46853927

IUPAC2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H25F4N5O/c29-24-11-10-20(17-23(24)28(30,31)32)33-26(38)18-36-12-14-37(15-13-36)27-22-9-5-4-8-21(22)25(34-35-27)16-19-6-2-1-3-7-19/h1-11,17H,12-16,18H2,(H,33,38)
InChIKeyIGYYILSWJWUDHY-UHFFFAOYSA-N
MW523.53 g/mol
LogP5.14
Rot. Bonds6

About 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 46853927) has the molecular formula C28H25F4N5O and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID46853927
Molecular FormulaC28H25F4N5O
Molecular Weight523.53 g/mol
Exact Mass523.20
IUPAC Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H25F4N5O/c29-24-11-10-20(17-23(24)28(30,31)32)33-26(38)18-36-12-14-37(15-13-36)27-22-9-5-4-8-21(22)25(34-35-27)16-19-6-2-1-3-7-19/h1-11,17H,12-16,18H2,(H,33,38)
InChIKeyIGYYILSWJWUDHY-UHFFFAOYSA-N
XLogP5.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 55.14
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-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 46853927) is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IGYYILSWJWUDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O/c29-24-11-10-20(17-23(24)28(30,31)32)33-26(38)18-36-12-14-37(15-13-36)27-22-9-5-4-8-21(22)25(34-35-27)16-19-6-2-1-3-7-19/h1-11,17H,12-16,18H2,(H,33,38).
What are the key properties of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 523.53 g/mol, XLogP of 5.14, 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-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46853927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).