About N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide
N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide (PubChem CID 134154451) has the molecular formula C29H32F3N5O3
and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide |
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| PubChem CID | 134154451 |
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| Molecular Formula | C29H32F3N5O3 |
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| Molecular Weight | 555.60 g/mol |
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| Exact Mass | 555.25 |
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| IUPAC Name | N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1 |
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| InChI | InChI=1S/C29H32F3N5O3/c1-20-5-8-24(17-26(20)40-15-10-34-27(38)22-4-3-9-33-18-22)35-28(39)21-6-7-23(25(16-21)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-9,16-18H,10-15,19H2,1-2H3,(H,34,38)(H,35,39) |
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| InChIKey | WSPONIMLMLIHFV-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 86.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.60 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide (CID 134154451) is N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
The InChIKey is WSPONIMLMLIHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-20-5-8-24(17-26(20)40-15-10-34-27(38)22-4-3-9-33-18-22)35-28(39)21-6-7-23(25(16-21)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-9,16-18H,10-15,19H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 134154451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).