About 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514535) has the molecular formula C27H28F3N5O3
and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| PubChem CID | 59514535 |
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| Molecular Formula | C27H28F3N5O3 |
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| Molecular Weight | 527.55 g/mol |
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| Exact Mass | 527.21 |
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| IUPAC Name | 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| SMILES | CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O |
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| InChI | InChI=1S/C27H28F3N5O3/c1-34(2)24-21(16-23(36)37)25(35-13-3-4-14-35)33-22(32-24)15-17-5-11-20(12-6-17)31-26(38)18-7-9-19(10-8-18)27(28,29)30/h5-12H,3-4,13-16H2,1-2H3,(H,31,38)(H,36,37) |
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| InChIKey | BKHLPFXCOHVKNA-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 98.66 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.55 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 59514535) is 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is BKHLPFXCOHVKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-34(2)24-21(16-23(36)37)25(35-13-3-4-14-35)33-22(32-24)15-17-5-11-20(12-6-17)31-26(38)18-7-9-19(10-8-18)27(28,29)30/h5-12H,3-4,13-16H2,1-2H3,(H,31,38)(H,36,37).
What are the key properties of 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 527.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).