About (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 67346885) has the molecular formula C27H25ClF3N5O2
and a molecular weight of 543.98 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride |
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| PubChem CID | 67346885 |
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| Molecular Formula | C27H25ClF3N5O2 |
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| Molecular Weight | 543.98 g/mol |
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| Exact Mass | 543.16 |
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| IUPAC Name | (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride |
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| SMILES | C[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)F)cc1.Cl |
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| InChI | InChI=1S/C27H24F3N5O2.ClH/c1-17-16-34(14-15-35(17)27(36)31-20-10-12-21(13-11-20)37-26(29)30)25-23-5-3-2-4-22(23)24(32-33-25)18-6-8-19(28)9-7-18;/h2-13,17,26H,14-16H2,1H3,(H,31,36);1H/t17-;/m0./s1 |
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| InChIKey | XDKVCSJLARHJNB-LMOVPXPDSA-N |
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| XLogP | 6.20 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.98 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride (CID 67346885) is (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride is C[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is XDKVCSJLARHJNB-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H24F3N5O2.ClH/c1-17-16-34(14-15-35(17)27(36)31-20-10-12-21(13-11-20)37-26(29)30)25-23-5-3-2-4-22(23)24(32-33-25)18-6-8-19(28)9-7-18;/h2-13,17,26H,14-16H2,1H3,(H,31,36);1H/t17-;/m0./s1.
What are the key properties of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 543.98 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67346885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).