2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

C28H26F2N4O2 — CID 58379051

IUPAC2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(OC(F)F)cc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C28H26F2N4O2/c1-19-18-33(25(35)17-20-11-13-22(14-12-20)36-28(29)30)15-16-34(19)27-24-10-6-5-9-23(24)26(31-32-27)21-7-3-2-4-8-21/h2-14,19,28H,15-18H2,1H3/t19-/m0/s1
InChIKeyGUMCCUDMBIJTLS-IBGZPJMESA-N
MW488.54 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (PubChem CID 58379051) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
PubChem CID58379051
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(OC(F)F)cc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C28H26F2N4O2/c1-19-18-33(25(35)17-20-11-13-22(14-12-20)36-28(29)30)15-16-34(19)27-24-10-6-5-9-23(24)26(31-32-27)21-7-3-2-4-8-21/h2-14,19,28H,15-18H2,1H3/t19-/m0/s1
InChIKeyGUMCCUDMBIJTLS-IBGZPJMESA-N
XLogP5.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379040
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
CID 158180063
2-[4-(difluoromethoxy)phenyl]-1-[(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone;hydrochloride
CID 157471281
4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
CID 159862942
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 46891200
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066
1-(2-methyl-4-phenylpiperazin-1-yl)-4-phenylphthalazine
CID 91098863
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (CID 58379051) is 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is C[C@H]1CN(C(=O)Cc2ccc(OC(F)F)cc2)CCN1c1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The InChIKey is GUMCCUDMBIJTLS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-19-18-33(25(35)17-20-11-13-22(14-12-20)36-28(29)30)15-16-34(19)27-24-10-6-5-9-23(24)26(31-32-27)21-7-3-2-4-8-21/h2-14,19,28H,15-18H2,1H3/t19-/m0/s1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone has a molecular weight of 488.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58379051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).