4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one

C29H28F4N6O2 — CID 169220005

IUPAC4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one
SMILESCC(C)Cc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)c3)c2c1
InChIInChI=1S/C29H28F4N6O2/c1-17(2)11-18-3-5-21-22(12-18)25(36-37-26(21)40)14-19-4-6-24(30)23(13-19)27(41)38-7-9-39(10-8-38)28-34-15-20(16-35-28)29(31,32)33/h3-6,12-13,15-17H,7-11,14H2,1-2H3,(H,37,40)
InChIKeyIOVJSTFWCMIXQD-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.62
Rot. Bonds6

About 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one (PubChem CID 169220005) has the molecular formula C29H28F4N6O2 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one
PubChem CID169220005
Molecular FormulaC29H28F4N6O2
Molecular Weight568.58 g/mol
Exact Mass568.22
IUPAC Name4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one
SMILESCC(C)Cc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)c3)c2c1
InChIInChI=1S/C29H28F4N6O2/c1-17(2)11-18-3-5-21-22(12-18)25(36-37-26(21)40)14-19-4-6-24(30)23(13-19)27(41)38-7-9-39(10-8-38)28-34-15-20(16-35-28)29(31,32)33/h3-6,12-13,15-17H,7-11,14H2,1-2H3,(H,37,40)
InChIKeyIOVJSTFWCMIXQD-UHFFFAOYSA-N
XLogP4.62
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 169219646
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 169219592
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one
CID 169219951
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one
CID 169220192
acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219751
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one (CID 169220005) is 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one is CC(C)Cc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)c3)c2c1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one?
The InChIKey is IOVJSTFWCMIXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O2/c1-17(2)11-18-3-5-21-22(12-18)25(36-37-26(21)40)14-19-4-6-24(30)23(13-19)27(41)38-7-9-39(10-8-38)28-34-15-20(16-35-28)29(31,32)33/h3-6,12-13,15-17H,7-11,14H2,1-2H3,(H,37,40).
What are the key properties of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one has a molecular weight of 568.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one is sourced from PubChem (CID 169220005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).