(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride

C26H25ClFN5O — CID 67344704

IUPAC(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1.Cl
InChIInChI=1S/C26H24FN5O.ClH/c1-18-17-31(15-16-32(18)26(33)28-21-13-11-20(27)12-14-21)25-23-10-6-5-9-22(23)24(29-30-25)19-7-3-2-4-8-19;/h2-14,18H,15-17H2,1H3,(H,28,33);1H/t18-;/m0./s1
InChIKeyYYGHGNWAIDOHTH-FERBBOLQSA-N
MW477.97 g/mol
LogP5.60
Rot. Bonds3

About (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride

(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride (PubChem CID 67344704) has the molecular formula C26H25ClFN5O and a molecular weight of 477.97 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
PubChem CID67344704
Molecular FormulaC26H25ClFN5O
Molecular Weight477.97 g/mol
Exact Mass477.17
IUPAC Name(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1.Cl
InChIInChI=1S/C26H24FN5O.ClH/c1-18-17-31(15-16-32(18)26(33)28-21-13-11-20(27)12-14-21)25-23-10-6-5-9-22(23)24(29-30-25)19-7-3-2-4-8-19;/h2-14,18H,15-17H2,1H3,(H,28,33);1H/t18-;/m0./s1
InChIKeyYYGHGNWAIDOHTH-FERBBOLQSA-N
XLogP5.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
(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
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056
2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
CID 158374949

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride (CID 67344704) is (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride is C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1.Cl.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is YYGHGNWAIDOHTH-FERBBOLQSA-N. The full InChI is InChI=1S/C26H24FN5O.ClH/c1-18-17-31(15-16-32(18)26(33)28-21-13-11-20(27)12-14-21)25-23-10-6-5-9-22(23)24(29-30-25)19-7-3-2-4-8-19;/h2-14,18H,15-17H2,1H3,(H,28,33);1H/t18-;/m0./s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 477.97 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67344704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).