About (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid
(3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 141361351) has the molecular formula C19H17BrClF3N4O4
and a molecular weight of 537.72 g/mol. Its IUPAC name is (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid.
Molecular Properties
| Compound Name | (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid |
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| PubChem CID | 141361351 |
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| Molecular Formula | C19H17BrClF3N4O4 |
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| Molecular Weight | 537.72 g/mol |
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| Exact Mass | 536.01 |
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| IUPAC Name | (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid |
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| SMILES | C[C@@H]1CN(C(=O)O)CCN1c1ccc(NC(=O)c2cc(OC(F)(F)F)c(Br)cc2Cl)cn1 |
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| InChI | InChI=1S/C19H17BrClF3N4O4/c1-10-9-27(18(30)31)4-5-28(10)16-3-2-11(8-25-16)26-17(29)12-6-15(32-19(22,23)24)13(20)7-14(12)21/h2-3,6-8,10H,4-5,9H2,1H3,(H,26,29)(H,30,31)/t10-/m1/s1 |
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| InChIKey | GAOHCAHGFRDTHG-SNVBAGLBSA-N |
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| XLogP | 4.84 |
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| TPSA | 95.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.72 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid (CID 141361351) is (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CCN1c1ccc(NC(=O)c2cc(OC(F)(F)F)c(Br)cc2Cl)cn1.
What is the InChIKey of (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is GAOHCAHGFRDTHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17BrClF3N4O4/c1-10-9-27(18(30)31)4-5-28(10)16-3-2-11(8-25-16)26-17(29)12-6-15(32-19(22,23)24)13(20)7-14(12)21/h2-3,6-8,10H,4-5,9H2,1H3,(H,26,29)(H,30,31)/t10-/m1/s1.
What are the key properties of (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
(3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 537.72 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 141361351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).