About N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396830) has the molecular formula C27H29ClFN5O3S
and a molecular weight of 558.08 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide |
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| PubChem CID | 170396830 |
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| Molecular Formula | C27H29ClFN5O3S |
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| Molecular Weight | 558.08 g/mol |
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| Exact Mass | 557.17 |
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| IUPAC Name | N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(N2CCC(F)CC2)c(C#N)c1 |
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| InChI | InChI=1S/C27H29ClFN5O3S/c1-27(2,20-14-18(16-30)25(24(28)15-20)34-12-9-21(29)10-13-34)19-4-6-23(7-5-19)37-17-22-8-11-31-26(32-22)33-38(3,35)36/h4-8,11,14-15,21H,9-10,12-13,17H2,1-3H3,(H,31,32,33) |
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| InChIKey | AWXGTRBKMFVFKN-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 108.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.08 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396830) is N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(N2CCC(F)CC2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is AWXGTRBKMFVFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3S/c1-27(2,20-14-18(16-30)25(24(28)15-20)34-12-9-21(29)10-13-34)19-4-6-23(7-5-19)37-17-22-8-11-31-26(32-22)33-38(3,35)36/h4-8,11,14-15,21H,9-10,12-13,17H2,1-3H3,(H,31,32,33).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 558.08 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-5-cyano-4-(4-fluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).