2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone

C27H23F3N4O — CID 58379056

IUPAC2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C27H23F3N4O/c1-17-16-33(12-13-34(17)25(35)14-19-8-11-21(29)15-24(19)30)27-23-5-3-2-4-22(23)26(31-32-27)18-6-9-20(28)10-7-18/h2-11,15,17H,12-14,16H2,1H3/t17-/m1/s1
InChIKeyBIPZIHNPFKYUAR-QGZVFWFLSA-N
MW476.50 g/mol
LogP4.99
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 58379056) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID58379056
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C27H23F3N4O/c1-17-16-33(12-13-34(17)25(35)14-19-8-11-21(29)15-24(19)30)27-23-5-3-2-4-22(23)26(31-32-27)18-6-9-20(28)10-7-18/h2-11,15,17H,12-14,16H2,1H3/t17-/m1/s1
InChIKeyBIPZIHNPFKYUAR-QGZVFWFLSA-N
XLogP4.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.99
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-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
CID 158374949
2-[4-(difluoromethoxy)phenyl]-1-[(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone;hydrochloride
CID 157471281
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
CID 159862942
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 123612129
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
(2S)-2-amino-1-[(2R)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 139368924

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone (CID 58379056) is 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is BIPZIHNPFKYUAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-17-16-33(12-13-34(17)25(35)14-19-8-11-21(29)15-24(19)30)27-23-5-3-2-4-22(23)26(31-32-27)18-6-9-20(28)10-7-18/h2-11,15,17H,12-14,16H2,1H3/t17-/m1/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 476.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 58379056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).