2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride

C28H25ClF4N4O — CID 158374949

IUPAC2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1.Cl
InChIInChI=1S/C28H24F4N4O.ClH/c1-18-17-35(14-15-36(18)25(37)16-19-6-12-22(29)13-7-19)27-24-5-3-2-4-23(24)26(33-34-27)20-8-10-21(11-9-20)28(30,31)32;/h2-13,18H,14-17H2,1H3;1H/t18-;/m0./s1
InChIKeyYYWQAZXPDYCBBM-FERBBOLQSA-N
MW544.98 g/mol
LogP6.16
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride

2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 158374949) has the molecular formula C28H25ClF4N4O and a molecular weight of 544.98 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID158374949
Molecular FormulaC28H25ClF4N4O
Molecular Weight544.98 g/mol
Exact Mass544.17
IUPAC Name2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1.Cl
InChIInChI=1S/C28H24F4N4O.ClH/c1-18-17-35(14-15-36(18)25(37)16-19-6-12-22(29)13-7-19)27-24-5-3-2-4-23(24)26(33-34-27)20-8-10-21(11-9-20)28(30,31)32;/h2-13,18H,14-17H2,1H3;1H/t18-;/m0./s1
InChIKeyYYWQAZXPDYCBBM-FERBBOLQSA-N
XLogP6.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.98
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379047
2-[4-(difluoromethoxy)phenyl]-1-[(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone;hydrochloride
CID 157471281
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364438
(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364435
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
CID 68749740
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 123612129
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride (CID 158374949) is 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride is C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1.Cl.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is YYWQAZXPDYCBBM-FERBBOLQSA-N. The full InChI is InChI=1S/C28H24F4N4O.ClH/c1-18-17-35(14-15-36(18)25(37)16-19-6-12-22(29)13-7-19)27-24-5-3-2-4-23(24)26(33-34-27)20-8-10-21(11-9-20)28(30,31)32;/h2-13,18H,14-17H2,1H3;1H/t18-;/m0./s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride?
2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 544.98 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 158374949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).