Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
C66H80ClF3N12O6 — CID 176577123
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H80ClF3N12O6/c1-64(2,3)88-63(87)75-65(24-32-80(33-25-65)59-54-18-26-71-58(54)72-44-73-59)62(86)74-56(48-14-16-50(67)17-15-48)23-27-76-38-40-79(41-39-76)57(83)43-78-36-34-77(35-37-78)42-45-19-28-81(29-20-45)60(84)49-12-10-46(11-13-49)47-21-30-82(31-22-47)61(85)53-8-4-7-52-51(53)6-5-9-55(52)66(68,69)70/h4-18,26,44-45,47,56H,19-25,27-43H2,1-3H3,(H,74,86)(H,75,87)(H,71,72,73)
InChIKeyIEYMANXRLVEBBX-UHFFFAOYSA-N
MW1229.89 g/mol
LogP9.23
Rot. Bonds15
About Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176577123) has the molecular formula C66H80ClF3N12O6 and a molecular weight of 1229.89 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate |
|---|---|
| PubChem CID | 176577123 |
| Molecular Formula | C66H80ClF3N12O6 |
| Molecular Weight | 1229.89 g/mol |
| Exact Mass | 1228.60 |
| IUPAC Name | tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate |
| SMILES | CC(C)(C)OC(=O)NC1(C(=O)NC(CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
| InChI | InChI=1S/C66H80ClF3N12O6/c1-64(2,3)88-63(87)75-65(24-32-80(33-25-65)59-54-18-26-71-58(54)72-44-73-59)62(86)74-56(48-14-16-50(67)17-15-48)23-27-76-38-40-79(41-39-76)57(83)43-78-36-34-77(35-37-78)42-45-19-28-81(29-20-45)60(84)49-12-10-46(11-13-49)47-21-30-82(31-22-47)61(85)53-8-4-7-52-51(53)6-5-9-55(52)66(68,69)70/h4-18,26,44-45,47,56H,19-25,27-43H2,1-3H3,(H,74,86)(H,75,87)(H,71,72,73) |
| InChIKey | IEYMANXRLVEBBX-UHFFFAOYSA-N |
| XLogP | 9.23 |
| TPSA | 182.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1229.89 |
| LogP ≤ 5 | 9.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176577123) is tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC(CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is IEYMANXRLVEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80ClF3N12O6/c1-64(2,3)88-63(87)75-65(24-32-80(33-25-65)59-54-18-26-71-58(54)72-44-73-59)62(86)74-56(48-14-16-50(67)17-15-48)23-27-76-38-40-79(41-39-76)57(83)43-78-36-34-77(35-37-78)42-45-19-28-81(29-20-45)60(84)49-12-10-46(11-13-49)47-21-30-82(31-22-47)61(85)53-8-4-7-52-51(53)6-5-9-55(52)66(68,69)70/h4-18,26,44-45,47,56H,19-25,27-43H2,1-3H3,(H,74,86)(H,75,87)(H,71,72,73).
What are the key properties of Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1229.89 g/mol, XLogP of 9.23, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176577123 — identifiers, structure, computed properties (public domain)
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