4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide

C21H22FN5O — CID 123612129

IUPAC4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
SMILESCC1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)C(C)CN1C(N)=O
InChIInChI=1S/C21H22FN5O/c1-13-12-27(21(23)28)14(2)11-26(13)20-18-6-4-3-5-17(18)19(24-25-20)15-7-9-16(22)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,23,28)
InChIKeyUSKJTBJMBSWWMY-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.41
Rot. Bonds2

About 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide

4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 123612129) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID123612129
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
SMILESCC1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)C(C)CN1C(N)=O
InChIInChI=1S/C21H22FN5O/c1-13-12-27(21(23)28)14(2)11-26(13)20-18-6-4-3-5-17(18)19(24-25-20)15-7-9-16(22)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,23,28)
InChIKeyUSKJTBJMBSWWMY-UHFFFAOYSA-N
XLogP3.41
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
CID 58379034
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056
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
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
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
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide (CID 123612129) is 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide is CC1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)C(C)CN1C(N)=O.
What is the InChIKey of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is USKJTBJMBSWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-13-12-27(21(23)28)14(2)11-26(13)20-18-6-4-3-5-17(18)19(24-25-20)15-7-9-16(22)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,23,28).
What are the key properties of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide?
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 123612129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).