About tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586770) has the molecular formula C39H44F3N5O3S
and a molecular weight of 719.87 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate |
|---|
| PubChem CID | 66586770 |
|---|
| Molecular Formula | C39H44F3N5O3S |
|---|
| Molecular Weight | 719.87 g/mol |
|---|
| Exact Mass | 719.31 |
|---|
| IUPAC Name | tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate |
|---|
| SMILES | CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1 |
|---|
| InChI | InChI=1S/C39H44F3N5O3S/c1-38(2,3)50-36(48)16-20-51-25-28-10-7-11-29(21-28)37(49)46-33-14-13-31(47-18-5-4-6-19-47)23-32(33)34-24-35(45-26-44-34)43-17-15-27-9-8-12-30(22-27)39(40,41)42/h7-14,21-24,26H,4-6,15-20,25H2,1-3H3,(H,46,49)(H,43,44,45) |
|---|
| InChIKey | TWWLHSIKQCKLPQ-UHFFFAOYSA-N |
|---|
| XLogP | 9.02 |
|---|
| TPSA | 96.45 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 719.87 |
| LogP ≤ 5 | 9.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586770) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is TWWLHSIKQCKLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O3S/c1-38(2,3)50-36(48)16-20-51-25-28-10-7-11-29(21-28)37(49)46-33-14-13-31(47-18-5-4-6-19-47)23-32(33)34-24-35(45-26-44-34)43-17-15-27-9-8-12-30(22-27)39(40,41)42/h7-14,21-24,26H,4-6,15-20,25H2,1-3H3,(H,46,49)(H,43,44,45).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 719.87 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).