About (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58451024) has the molecular formula C24H23ClF3N5O2
and a molecular weight of 505.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone |
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| PubChem CID | 58451024 |
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| Molecular Formula | C24H23ClF3N5O2 |
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| Molecular Weight | 505.93 g/mol |
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| Exact Mass | 505.15 |
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| IUPAC Name | (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone |
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| SMILES | O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4ccccc34)C[C@H]2O)CC1 |
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| InChI | InChI=1S/C24H23ClF3N5O2/c25-16-7-5-15(6-8-16)22(35)32-11-9-31(10-12-32)19-13-33(14-20(19)34)21-17-3-1-2-4-18(17)29-23(30-21)24(26,27)28/h1-8,19-20,34H,9-14H2/t19-,20-/m1/s1 |
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| InChIKey | VAKKZTSQYFDBSA-WOJBJXKFSA-N |
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| XLogP | 3.31 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.93 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58451024) is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4ccccc34)C[C@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is VAKKZTSQYFDBSA-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c25-16-7-5-15(6-8-16)22(35)32-11-9-31(10-12-32)19-13-33(14-20(19)34)21-17-3-1-2-4-18(17)29-23(30-21)24(26,27)28/h1-8,19-20,34H,9-14H2/t19-,20-/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 505.93 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58451024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).