3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
C42H46F3N7O4 — CID 66588054
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C42H46F3N7O4/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)41(56)33-10-7-9-31(25-33)40(55)48-37-13-12-35(52-16-4-3-5-17-52)27-36(37)38-26-32(14-15-46-38)39(54)47-28-30-8-6-11-34(24-30)42(43,44)45/h6-15,24-27H,3-5,16-23,28H2,1-2H3,(H,47,54)(H,48,55)
InChIKeyUGIAUBWRVYMLCN-UHFFFAOYSA-N
MW769.87 g/mol
LogP6.18
Rot. Bonds11
About 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 66588054) has the molecular formula C42H46F3N7O4 and a molecular weight of 769.87 g/mol. Its IUPAC name is 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
Molecular Properties
| Compound Name | 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide |
|---|---|
| PubChem CID | 66588054 |
| Molecular Formula | C42H46F3N7O4 |
| Molecular Weight | 769.87 g/mol |
| Exact Mass | 769.36 |
| IUPAC Name | 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide |
| SMILES | CC(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1 |
| InChI | InChI=1S/C42H46F3N7O4/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)41(56)33-10-7-9-31(25-33)40(55)48-37-13-12-35(52-16-4-3-5-17-52)27-36(37)38-26-32(14-15-46-38)39(54)47-28-30-8-6-11-34(24-30)42(43,44)45/h6-15,24-27H,3-5,16-23,28H2,1-2H3,(H,47,54)(H,48,55) |
| InChIKey | UGIAUBWRVYMLCN-UHFFFAOYSA-N |
| XLogP | 6.18 |
| TPSA | 118.19 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 56 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 769.87 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 66588054) is 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is CC(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is UGIAUBWRVYMLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N7O4/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)41(56)33-10-7-9-31(25-33)40(55)48-37-13-12-35(52-16-4-3-5-17-52)27-36(37)38-26-32(14-15-46-38)39(54)47-28-30-8-6-11-34(24-30)42(43,44)45/h6-15,24-27H,3-5,16-23,28H2,1-2H3,(H,47,54)(H,48,55).
What are the key properties of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 769.87 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 66588054 — identifiers, structure, computed properties (public domain)
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