About [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate (PubChem CID 118883572) has the molecular formula C26H32F3N5O4S
and a molecular weight of 567.63 g/mol. Its IUPAC name is [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate.
Molecular Properties
| Compound Name | [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate |
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| PubChem CID | 118883572 |
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| Molecular Formula | C26H32F3N5O4S |
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| Molecular Weight | 567.63 g/mol |
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| Exact Mass | 567.21 |
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| IUPAC Name | [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate |
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| SMILES | CC(=O)OCc1ccc(N2CCN(c3ncc(C(C)(C)C#N)c(C(F)(F)F)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O |
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| InChI | InChI=1S/C26H32F3N5O4S/c1-16(2)21-13-33(19-8-7-18(14-38-17(3)35)22(11-19)39(6,36)37)9-10-34(21)24-31-12-20(25(4,5)15-30)23(32-24)26(27,28)29/h7-8,11-12,16,21H,9-10,13-14H2,1-6H3/t21-/m0/s1 |
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| InChIKey | DDVVHEAHUBZZRQ-NRFANRHFSA-N |
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| XLogP | 4.11 |
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| TPSA | 116.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.63 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The IUPAC name of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate (CID 118883572) is [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate.
What is the SMILES notation for [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The canonical SMILES for [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate is CC(=O)OCc1ccc(N2CCN(c3ncc(C(C)(C)C#N)c(C(F)(F)F)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O.
What is the InChIKey of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The InChIKey is DDVVHEAHUBZZRQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32F3N5O4S/c1-16(2)21-13-33(19-8-7-18(14-38-17(3)35)22(11-19)39(6,36)37)9-10-34(21)24-31-12-20(25(4,5)15-30)23(32-24)26(27,28)29/h7-8,11-12,16,21H,9-10,13-14H2,1-6H3/t21-/m0/s1.
What are the key properties of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate has a molecular weight of 567.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate is sourced from PubChem (CID 118883572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).