About (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
(2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809017) has the molecular formula C25H29F3N6O4S
and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
Molecular Properties
| Compound Name | (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide |
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| PubChem CID | 58809017 |
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| Molecular Formula | C25H29F3N6O4S |
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| Molecular Weight | 566.61 g/mol |
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| Exact Mass | 566.19 |
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| IUPAC Name | (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide |
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| SMILES | CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12)C(N)=O |
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| InChI | InChI=1S/C25H29F3N6O4S/c1-16(2)22(23(29)35)32-24-19-5-3-4-6-20(19)30-21(31-24)15-33-11-13-34(14-12-33)39(36,37)18-9-7-17(8-10-18)38-25(26,27)28/h3-10,16,22H,11-15H2,1-2H3,(H2,29,35)(H,30,31,32)/t22-/m0/s1 |
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| InChIKey | DLVVDTMWZZJXBS-QFIPXVFZSA-N |
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| XLogP | 2.96 |
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| TPSA | 130.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.61 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809017) is (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is DLVVDTMWZZJXBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29F3N6O4S/c1-16(2)22(23(29)35)32-24-19-5-3-4-6-20(19)30-21(31-24)15-33-11-13-34(14-12-33)39(36,37)18-9-7-17(8-10-18)38-25(26,27)28/h3-10,16,22H,11-15H2,1-2H3,(H2,29,35)(H,30,31,32)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 566.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).