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

C27H25F3N6O2 — CID 56932870

IUPAC2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25F3N6O2/c28-27(29,30)38-21-7-5-20(6-8-21)32-25(37)18-35-13-15-36(16-14-35)26-23-4-2-1-3-22(23)24(33-34-26)17-19-9-11-31-12-10-19/h1-12H,13-18H2,(H,32,37)
InChIKeyCPRQHZQDJFBRIU-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.27
Rot. Bonds7

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

2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 56932870) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID56932870
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25F3N6O2/c28-27(29,30)38-21-7-5-20(6-8-21)32-25(37)18-35-13-15-36(16-14-35)26-23-4-2-1-3-22(23)24(33-34-26)17-19-9-11-31-12-10-19/h1-12H,13-18H2,(H,32,37)
InChIKeyCPRQHZQDJFBRIU-UHFFFAOYSA-N
XLogP4.27
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Methoxyanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419390
N-(3-methoxyphenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 6625069
N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46856026
N-(4-(chlorodifluoromethoxy)phenyl)-4-(isoquinolin-5-yl)phthalazin-1-amine
CID 44409433
N-(4-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036822
4-Phthalazin-1-yl-piperazine-1-carboxylic acid (4-trifluoromethoxy-phenyl)-amide
CID 44396024
N-(4-methoxyphenyl)-2-[4-([1,2,4]triazolo[3,4-a]phthalazin-6-yl)piperazin-1-yl]acetamide
CID 118713199
4-(4-benzylphthalazin-1-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 172470125
2-methyl-N-(pyridin-2-ylmethyl)-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzenesulfonamide
CID 5292285
6-(3-methylpyridin-2-yl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 11246461
[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
CID 25227315
2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 56932871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 56932870) is 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is CPRQHZQDJFBRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-27(29,30)38-21-7-5-20(6-8-21)32-25(37)18-35-13-15-36(16-14-35)26-23-4-2-1-3-22(23)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-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 522.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 56932870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).