About 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (PubChem CID 90644813) has the molecular formula C29H22ClF3N6O3
and a molecular weight of 594.98 g/mol. Its IUPAC name is 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.
Molecular Properties
| Compound Name | 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide |
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| PubChem CID | 90644813 |
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| Molecular Formula | C29H22ClF3N6O3 |
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| Molecular Weight | 594.98 g/mol |
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| Exact Mass | 594.14 |
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| IUPAC Name | 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide |
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| SMILES | C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)cn2)c1 |
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| InChI | InChI=1S/C29H22ClF3N6O3/c1-3-25(40)36-18-5-4-6-19(12-18)39-28-34-14-21(15-35-28)38-27(42)22-13-20(9-7-16(22)2)37-26(41)17-8-10-24(30)23(11-17)29(31,32)33/h3-15H,1H2,2H3,(H,36,40)(H,37,41)(H,38,42)(H,34,35,39) |
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| InChIKey | UNBBSHJDTHZOOO-UHFFFAOYSA-N |
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| XLogP | 6.83 |
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| TPSA | 125.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.98 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (CID 90644813) is 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is UNBBSHJDTHZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N6O3/c1-3-25(40)36-18-5-4-6-19(12-18)39-28-34-14-21(15-35-28)38-27(42)22-13-20(9-7-16(22)2)37-26(41)17-8-10-24(30)23(11-17)29(31,32)33/h3-15H,1H2,2H3,(H,36,40)(H,37,41)(H,38,42)(H,34,35,39).
What are the key properties of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 594.98 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 90644813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).