(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide

C26H23ClFN5O — CID 67344381

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H23ClFN5O/c1-17-16-32(13-14-33(17)26(34)29-19-11-12-23(28)22(27)15-19)25-21-10-6-5-9-20(21)24(30-31-25)18-7-3-2-4-8-18/h2-12,15,17H,13-14,16H2,1H3,(H,29,34)/t17-/m0/s1
InChIKeyMGTPAGFQSBGODX-KRWDZBQOSA-N
MW475.96 g/mol
LogP5.83
Rot. Bonds3

About (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide

(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide (PubChem CID 67344381) has the molecular formula C26H23ClFN5O and a molecular weight of 475.96 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
PubChem CID67344381
Molecular FormulaC26H23ClFN5O
Molecular Weight475.96 g/mol
Exact Mass475.16
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H23ClFN5O/c1-17-16-32(13-14-33(17)26(34)29-19-11-12-23(28)22(27)15-19)25-21-10-6-5-9-20(21)24(30-31-25)18-7-3-2-4-8-18/h2-12,15,17H,13-14,16H2,1H3,(H,29,34)/t17-/m0/s1
InChIKeyMGTPAGFQSBGODX-KRWDZBQOSA-N
XLogP5.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.83
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-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
(2S)-2-amino-1-[(2R)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 139368924
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide (CID 67344381) is (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide is C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
The InChIKey is MGTPAGFQSBGODX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23ClFN5O/c1-17-16-32(13-14-33(17)26(34)29-19-11-12-23(28)22(27)15-19)25-21-10-6-5-9-20(21)24(30-31-25)18-7-3-2-4-8-18/h2-12,15,17H,13-14,16H2,1H3,(H,29,34)/t17-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide has a molecular weight of 475.96 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide is sourced from PubChem (CID 67344381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).