cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone

C26H29FN4O — CID 25151066

IUPACcyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
SMILESCC1CN(C(=O)C2CCCCC2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C26H29FN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h5-6,9-14,18,20H,2-4,7-8,15-17H2,1H3
InChIKeyAKNKPXMYKPNUSB-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.05
Rot. Bonds3

About cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone

cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone (PubChem CID 25151066) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
PubChem CID25151066
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Namecyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
SMILESCC1CN(C(=O)C2CCCCC2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C26H29FN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h5-6,9-14,18,20H,2-4,7-8,15-17H2,1H3
InChIKeyAKNKPXMYKPNUSB-UHFFFAOYSA-N
XLogP5.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
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
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 123612129
[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 46891200
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
CID 67346969
1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
CID 58379034
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
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone (CID 25151066) is cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone is CC1CN(C(=O)C2CCCCC2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone?
The InChIKey is AKNKPXMYKPNUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h5-6,9-14,18,20H,2-4,7-8,15-17H2,1H3.
What are the key properties of cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone?
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 25151066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).