2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C27H25F3N6O — CID 56932871

IUPAC2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)22-7-3-4-8-23(22)32-25(37)18-35-13-15-36(16-14-35)26-21-6-2-1-5-20(21)24(33-34-26)17-19-9-11-31-12-10-19/h1-12H,13-18H2,(H,32,37)
InChIKeyJCJOLHAUXJIAMD-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.40
Rot. Bonds6

About 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 56932871) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID56932871
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)22-7-3-4-8-23(22)32-25(37)18-35-13-15-36(16-14-35)26-21-6-2-1-5-20(21)24(33-34-26)17-19-9-11-31-12-10-19/h1-12H,13-18H2,(H,32,37)
InChIKeyJCJOLHAUXJIAMD-UHFFFAOYSA-N
XLogP4.40
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419386
1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419387
N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419389
3-(Naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine
CID 121317271
N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855896
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419397
4-(isoquinolin-5-yl)-N-o-tolylphthalazin-1-amine
CID 44409370
4-Benzyl-1-(4-(2-pyridyl)piperazinyl)phthalazine
CID 18526613
6-{4-[4-(4-Trifluoromethylbenzyl)phthalazin-1-yl]piperazin-1-yl}nicotinonitrile
CID 25065893
N-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-ylmethyl}acetamide
CID 25065894
1-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piperazin-1-yl]phthalazine
CID 25066520

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 56932871) is 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JCJOLHAUXJIAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c28-27(29,30)22-7-3-4-8-23(22)32-25(37)18-35-13-15-36(16-14-35)26-21-6-2-1-5-20(21)24(33-34-26)17-19-9-11-31-12-10-19/h1-12H,13-18H2,(H,32,37).
What are the key properties of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 506.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 56932871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).