About [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate
[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate (PubChem CID 24957407) has the molecular formula C32H21ClF3N5O4
and a molecular weight of 632.00 g/mol. Its IUPAC name is [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate.
Molecular Properties
| Compound Name | [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate |
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| PubChem CID | 24957407 |
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| Molecular Formula | C32H21ClF3N5O4 |
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| Molecular Weight | 632.00 g/mol |
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| Exact Mass | 631.12 |
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| IUPAC Name | [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate |
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| SMILES | O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C32H21ClF3N5O4/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19/h1-18H,(H,39,42)(H,40,43)(H,37,38,41) |
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| InChIKey | LDGDKIBGFUEUOQ-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 122.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.00 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
The IUPAC name of [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate (CID 24957407) is [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate.
What is the SMILES notation for [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
The canonical SMILES for [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
The InChIKey is LDGDKIBGFUEUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClF3N5O4/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19/h1-18H,(H,39,42)(H,40,43)(H,37,38,41).
What are the key properties of [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate has a molecular weight of 632.00 g/mol, XLogP of 7.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate is sourced from PubChem (CID 24957407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).