4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

C29H25F2N5O2 — CID 58379040

IUPAC4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CN(C(=O)Cc2ccc(OC(F)F)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C29H25F2N5O2/c1-19-18-35(26(37)16-20-8-12-23(13-9-20)38-29(30)31)14-15-36(19)28-25-5-3-2-4-24(25)27(33-34-28)22-10-6-21(17-32)7-11-22/h2-13,19,29H,14-16,18H2,1H3/t19-/m0/s1
InChIKeyXWKADAILPHYICA-IBGZPJMESA-N
MW513.55 g/mol
LogP5.05
Rot. Bonds6

About 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (PubChem CID 58379040) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
PubChem CID58379040
Molecular FormulaC29H25F2N5O2
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CN(C(=O)Cc2ccc(OC(F)F)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C29H25F2N5O2/c1-19-18-35(26(37)16-20-8-12-23(13-9-20)38-29(30)31)14-15-36(19)28-25-5-3-2-4-24(25)27(33-34-28)22-10-6-21(17-32)7-11-22/h2-13,19,29H,14-16,18H2,1H3/t19-/m0/s1
InChIKeyXWKADAILPHYICA-IBGZPJMESA-N
XLogP5.05
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58379051
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
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
2-[4-(difluoromethoxy)phenyl]-1-[(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone;hydrochloride
CID 157471281
4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379047
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
CID 67346969
(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 67346628
4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58378973
[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (CID 58379040) is 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is C[C@H]1CN(C(=O)Cc2ccc(OC(F)F)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The InChIKey is XWKADAILPHYICA-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-19-18-35(26(37)16-20-8-12-23(13-9-20)38-29(30)31)14-15-36(19)28-25-5-3-2-4-24(25)27(33-34-28)22-10-6-21(17-32)7-11-22/h2-13,19,29H,14-16,18H2,1H3/t19-/m0/s1.
What are the key properties of 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile has a molecular weight of 513.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is sourced from PubChem (CID 58379040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).