About 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 71254197) has the molecular formula C29H32F3N5O3
and a molecular weight of 555.60 g/mol. Its IUPAC name is 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide |
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| PubChem CID | 71254197 |
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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 | 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide |
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| SMILES | CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(C(=O)NC)c4)c3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C29H32F3N5O3/c1-4-36-11-13-37(14-12-36)18-21-7-8-22(16-24(21)29(30,31)32)35-27(38)20-6-5-19(2)26(15-20)40-23-9-10-34-25(17-23)28(39)33-3/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,33,39)(H,35,38) |
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| InChIKey | LDOZZFMVGLMIQV-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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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 | 8 |
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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 | 4.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide (CID 71254197) is 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(C(=O)NC)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is LDOZZFMVGLMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-4-36-11-13-37(14-12-36)18-21-7-8-22(16-24(21)29(30,31)32)35-27(38)20-6-5-19(2)26(15-20)40-23-9-10-34-25(17-23)28(39)33-3/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,33,39)(H,35,38).
What are the key properties of 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide?
4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 71254197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).