About N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 11497471) has the molecular formula C29H29F3N6O
and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide |
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| PubChem CID | 11497471 |
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| Molecular Formula | C29H29F3N6O |
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| Molecular Weight | 534.59 g/mol |
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| Exact Mass | 534.24 |
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| IUPAC Name | N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(CCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 |
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| InChI | InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39) |
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| InChIKey | OHHGYJBFPVJURR-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 83.04 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.59 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 11497471) is N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(CCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is OHHGYJBFPVJURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39).
What are the key properties of N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 534.59 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 11497471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).