(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride

C26H24ClF2N5O — CID 46198404

IUPAC(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)cc2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.Cl
InChIInChI=1S/C26H23F2N5O.ClH/c1-17-16-32(26(34)29-21-12-10-20(28)11-13-21)14-15-33(17)25-23-5-3-2-4-22(23)24(30-31-25)18-6-8-19(27)9-7-18;/h2-13,17H,14-16H2,1H3,(H,29,34);1H/t17-;/m0./s1
InChIKeyQGKVUAJBSIJCSL-LMOVPXPDSA-N
MW495.96 g/mol
LogP5.74
Rot. Bonds3

About (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride

(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 46198404) has the molecular formula C26H24ClF2N5O and a molecular weight of 495.96 g/mol. Its IUPAC name is (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
PubChem CID46198404
Molecular FormulaC26H24ClF2N5O
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)cc2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.Cl
InChIInChI=1S/C26H23F2N5O.ClH/c1-17-16-32(26(34)29-21-12-10-20(28)11-13-21)14-15-33(17)25-23-5-3-2-4-22(23)24(30-31-25)18-6-8-19(27)9-7-18;/h2-13,17H,14-16H2,1H3,(H,29,34);1H/t17-;/m0./s1
InChIKeyQGKVUAJBSIJCSL-LMOVPXPDSA-N
XLogP5.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066
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
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 67346628
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 58379072
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 123612129

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride (CID 46198404) is (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride is C[C@H]1CN(C(=O)Nc2ccc(F)cc2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.Cl.
What is the InChIKey of (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is QGKVUAJBSIJCSL-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H23F2N5O.ClH/c1-17-16-32(26(34)29-21-12-10-20(28)11-13-21)14-15-33(17)25-23-5-3-2-4-22(23)24(30-31-25)18-6-8-19(27)9-7-18;/h2-13,17H,14-16H2,1H3,(H,29,34);1H/t17-;/m0./s1.
What are the key properties of (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 495.96 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 46198404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).