About 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 89167954) has the molecular formula C32H32F3N5O
and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 89167954 |
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| Molecular Formula | C32H32F3N5O |
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| Molecular Weight | 559.64 g/mol |
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| Exact Mass | 559.26 |
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| IUPAC Name | 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc(-c2ccccc2N)nc1 |
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| InChI | InChI=1S/C32H32F3N5O/c1-21-7-8-22(17-27(21)23-10-12-30(37-19-23)26-5-3-4-6-29(26)36)31(41)38-25-11-9-24(28(18-25)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-12,17-19H,13-16,20,36H2,1-2H3,(H,38,41) |
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| InChIKey | KTBWKHTYPWADSC-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 74.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.64 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 89167954) is 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc(-c2ccccc2N)nc1.
What is the InChIKey of 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KTBWKHTYPWADSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-21-7-8-22(17-27(21)23-10-12-30(37-19-23)26-5-3-4-6-29(26)36)31(41)38-25-11-9-24(28(18-25)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-12,17-19H,13-16,20,36H2,1-2H3,(H,38,41).
What are the key properties of 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 559.64 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminophenyl)-3-pyridinyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 89167954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).