About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 135341934) has the molecular formula C23H24ClF3N10O
and a molecular weight of 548.96 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine |
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| PubChem CID | 135341934 |
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| Molecular Formula | C23H24ClF3N10O |
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| Molecular Weight | 548.96 g/mol |
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| Exact Mass | 548.18 |
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| IUPAC Name | 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine |
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| SMILES | CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCNCC4)nc3C(F)(F)F)nc2)ccc1Cl |
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| InChI | InChI=1S/C23H24ClF3N10O/c1-14(11-36-13-31-34-35-36)38-20-8-15(2-3-18(20)24)16-9-29-22(30-10-16)32-19-12-37(17-4-6-28-7-5-17)33-21(19)23(25,26)27/h2-3,8-10,12-14,17,28H,4-7,11H2,1H3,(H,29,30,32) |
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| InChIKey | ZIUUWMORVPRFFG-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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| TPSA | 120.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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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 | 548.96 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (CID 135341934) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCNCC4)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is ZIUUWMORVPRFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N10O/c1-14(11-36-13-31-34-35-36)38-20-8-15(2-3-18(20)24)16-9-29-22(30-10-16)32-19-12-37(17-4-6-28-7-5-17)33-21(19)23(25,26)27/h2-3,8-10,12-14,17,28H,4-7,11H2,1H3,(H,29,30,32).
What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 548.96 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135341934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).