(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
C66H98F3N11O12 — CID 176953691
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)C3CCN(C(=O)CCN4CCN(CCCCc5cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc6c(F)cc(F)cc6F)nn5)CC4)CC3)c3ccccc3)C3CCC321
InChIInChI=1S/C66H98F3N11O12/c1-49(2)64-73-71-50(3)80(64)60-47-59-66(60)18-12-58(66)79(59)23-15-57(51-9-5-4-6-10-51)70-65(83)52-13-21-77(22-14-52)61(81)16-20-76-26-24-75(25-27-76)19-8-7-11-54-48-78(74-72-54)28-30-85-32-34-87-36-38-89-40-42-91-44-43-90-41-39-88-37-35-86-33-31-84-29-17-62(82)92-63-55(68)45-53(67)46-56(63)69/h4-6,9-10,45-46,48-49,52,57-60H,7-8,11-44,47H2,1-3H3,(H,70,83)/t57-,58?,59?,60?,66?/m0/s1
InChIKeyHNMDILJGKPSVRI-RVABUVHDSA-N
MW1294.57 g/mol
LogP6.14
Rot. Bonds44
About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953691) has the molecular formula C66H98F3N11O12 and a molecular weight of 1294.57 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
Molecular Properties
| Compound Name | (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate |
|---|---|
| PubChem CID | 176953691 |
| Molecular Formula | C66H98F3N11O12 |
| Molecular Weight | 1294.57 g/mol |
| Exact Mass | 1293.73 |
| IUPAC Name | (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate |
| SMILES | Cc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)C3CCN(C(=O)CCN4CCN(CCCCc5cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc6c(F)cc(F)cc6F)nn5)CC4)CC3)c3ccccc3)C3CCC321 |
| InChI | InChI=1S/C66H98F3N11O12/c1-49(2)64-73-71-50(3)80(64)60-47-59-66(60)18-12-58(66)79(59)23-15-57(51-9-5-4-6-10-51)70-65(83)52-13-21-77(22-14-52)61(81)16-20-76-26-24-75(25-27-76)19-8-7-11-54-48-78(74-72-54)28-30-85-32-34-87-36-38-89-40-42-91-44-43-90-41-39-88-37-35-86-33-31-84-29-17-62(82)92-63-55(68)45-53(67)46-56(63)69/h4-6,9-10,45-46,48-49,52,57-60H,7-8,11-44,47H2,1-3H3,(H,70,83)/t57-,58?,59?,60?,66?/m0/s1 |
| InChIKey | HNMDILJGKPSVRI-RVABUVHDSA-N |
| XLogP | 6.14 |
| TPSA | 220.69 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1294.57 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953691) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)C3CCN(C(=O)CCN4CCN(CCCCc5cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc6c(F)cc(F)cc6F)nn5)CC4)CC3)c3ccccc3)C3CCC321.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is HNMDILJGKPSVRI-RVABUVHDSA-N. The full InChI is InChI=1S/C66H98F3N11O12/c1-49(2)64-73-71-50(3)80(64)60-47-59-66(60)18-12-58(66)79(59)23-15-57(51-9-5-4-6-10-51)70-65(83)52-13-21-77(22-14-52)61(81)16-20-76-26-24-75(25-27-76)19-8-7-11-54-48-78(74-72-54)28-30-85-32-34-87-36-38-89-40-42-91-44-43-90-41-39-88-37-35-86-33-31-84-29-17-62(82)92-63-55(68)45-53(67)46-56(63)69/h4-6,9-10,45-46,48-49,52,57-60H,7-8,11-44,47H2,1-3H3,(H,70,83)/t57-,58?,59?,60?,66?/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1294.57 g/mol, XLogP of 6.14, 44 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176953691 — identifiers, structure, computed properties (public domain)
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