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

C26H24Cl2FN5O — CID 67345327

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)CCN1c1nnc(-c2ccccc2)c2ccccc12.Cl
InChIInChI=1S/C26H23ClFN5O.ClH/c1-17-16-32(26(34)29-19-11-12-23(28)22(27)15-19)13-14-33(17)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);1H/t17-;/m0./s1
InChIKeyWLTUZYCXJHGWGB-LMOVPXPDSA-N
MW512.42 g/mol
LogP6.25
Rot. Bonds3

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

(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride (PubChem CID 67345327) has the molecular formula C26H24Cl2FN5O and a molecular weight of 512.42 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
PubChem CID67345327
Molecular FormulaC26H24Cl2FN5O
Molecular Weight512.42 g/mol
Exact Mass511.13
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)CCN1c1nnc(-c2ccccc2)c2ccccc12.Cl
InChIInChI=1S/C26H23ClFN5O.ClH/c1-17-16-32(26(34)29-19-11-12-23(28)22(27)15-19)13-14-33(17)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);1H/t17-;/m0./s1
InChIKeyWLTUZYCXJHGWGB-LMOVPXPDSA-N
XLogP6.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
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
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364438
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364435
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
CID 67346969
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 46891200
N-phenyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 2951839

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride (CID 67345327) is (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride is C[C@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)CCN1c1nnc(-c2ccccc2)c2ccccc12.Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is WLTUZYCXJHGWGB-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H23ClFN5O.ClH/c1-17-16-32(26(34)29-19-11-12-23(28)22(27)15-19)13-14-33(17)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);1H/t17-;/m0./s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride?
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 512.42 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67345327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).