About 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11497558) has the molecular formula C29H30F3N3O4
and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid |
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| PubChem CID | 11497558 |
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| Molecular Formula | C29H30F3N3O4 |
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| Molecular Weight | 541.57 g/mol |
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| Exact Mass | 541.22 |
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| IUPAC Name | 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid |
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| SMILES | CCC(NC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1C1CC1)c1ccc(OC(C)(C)C(=O)O)c(C)c1 |
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| InChI | InChI=1S/C29H30F3N3O4/c1-5-22(19-10-13-23(16(2)14-19)39-28(3,4)27(37)38)34-26(36)21-15-33-25(35-24(21)17-6-7-17)18-8-11-20(12-9-18)29(30,31)32/h8-15,17,22H,5-7H2,1-4H3,(H,34,36)(H,37,38) |
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| InChIKey | KCPOQNMMDBJIGD-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 101.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 541.57 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11497558) is 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid is CCC(NC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1C1CC1)c1ccc(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is KCPOQNMMDBJIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-5-22(19-10-13-23(16(2)14-19)39-28(3,4)27(37)38)34-26(36)21-15-33-25(35-24(21)17-6-7-17)18-8-11-20(12-9-18)29(30,31)32/h8-15,17,22H,5-7H2,1-4H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 541.57 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11497558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).