4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

C28H24FN5O — CID 58379047

IUPAC4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H24FN5O/c1-19-18-33(14-15-34(19)26(35)16-20-8-12-23(29)13-9-20)28-25-5-3-2-4-24(25)27(31-32-28)22-10-6-21(17-30)7-11-22/h2-13,19H,14-16,18H2,1H3/t19-/m0/s1
InChIKeyDSDINBKQHVBJTA-IBGZPJMESA-N
MW465.53 g/mol
LogP4.59
Rot. Bonds4

About 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (PubChem CID 58379047) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
PubChem CID58379047
Molecular FormulaC28H24FN5O
Molecular Weight465.53 g/mol
Exact Mass465.20
IUPAC Name4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H24FN5O/c1-19-18-33(14-15-34(19)26(35)16-20-8-12-23(29)13-9-20)28-25-5-3-2-4-24(25)27(31-32-28)22-10-6-21(17-30)7-11-22/h2-13,19H,14-16,18H2,1H3/t19-/m0/s1
InChIKeyDSDINBKQHVBJTA-IBGZPJMESA-N
XLogP4.59
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 58379072
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379040
4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
CID 158180063
4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
CID 159862942
4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58378973

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (CID 58379047) is 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is C[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The InChIKey is DSDINBKQHVBJTA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24FN5O/c1-19-18-33(14-15-34(19)26(35)16-20-8-12-23(29)13-9-20)28-25-5-3-2-4-24(25)27(31-32-28)22-10-6-21(17-30)7-11-22/h2-13,19H,14-16,18H2,1H3/t19-/m0/s1.
What are the key properties of 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile has a molecular weight of 465.53 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is sourced from PubChem (CID 58379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).