About (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526649) has the molecular formula C25H30F3N5O2
and a molecular weight of 489.54 g/mol. Its IUPAC name is (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
Molecular Properties
| Compound Name | (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine |
|---|
| PubChem CID | 156526649 |
|---|
| Molecular Formula | C25H30F3N5O2 |
|---|
| Molecular Weight | 489.54 g/mol |
|---|
| Exact Mass | 489.24 |
|---|
| IUPAC Name | (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine |
|---|
| SMILES | COCCN1CCC(Oc2ccc3cnnc(N[C@H](N)c4cccc(C(F)(F)F)c4C)c3c2)CC1 |
|---|
| InChI | InChI=1S/C25H30F3N5O2/c1-16-20(4-3-5-22(16)25(26,27)28)23(29)31-24-21-14-19(7-6-17(21)15-30-32-24)35-18-8-10-33(11-9-18)12-13-34-2/h3-7,14-15,18,23H,8-13,29H2,1-2H3,(H,31,32)/t23-/m0/s1 |
|---|
| InChIKey | IMVITPMHFINMML-QHCPKHFHSA-N |
|---|
| XLogP | 4.52 |
|---|
| TPSA | 85.53 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 489.54 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156526649) is (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is COCCN1CCC(Oc2ccc3cnnc(N[C@H](N)c4cccc(C(F)(F)F)c4C)c3c2)CC1.
What is the InChIKey of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is IMVITPMHFINMML-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-16-20(4-3-5-22(16)25(26,27)28)23(29)31-24-21-14-19(7-6-17(21)15-30-32-24)35-18-8-10-33(11-9-18)12-13-34-2/h3-7,14-15,18,23H,8-13,29H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 489.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).