2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide
C104H108F12N14O8S — CID 158912041
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide
SMILESCN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1ccccc1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1ccccn1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1cccnc1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1cccs1)c1ccccc1
InChIInChI=1S/C27H28F3N3O2.2C26H27F3N4O2.C25H26F3N3O2S/c1-32(21-12-6-3-7-13-21)26(35)20(16-19-10-4-2-5-11-19)17-22(34)18-33-24-15-9-8-14-23(24)25(31-33)27(28,29)30;1-32(20-10-3-2-4-11-20)25(35)18(15-19-9-7-8-14-30-19)16-21(34)17-33-23-13-6-5-12-22(23)24(31-33)26(27,28)29;1-32(20-9-3-2-4-10-20)25(35)19(14-18-8-7-13-30-16-18)15-21(34)17-33-23-12-6-5-11-22(23)24(31-33)26(27,28)29;1-30(18-8-3-2-4-9-18)24(33)17(15-20-10-7-13-34-20)14-19(32)16-31-22-12-6-5-11-21(22)23(29-31)25(26,27)28/h2-7,10-13,20H,8-9,14-18H2,1H3;2-4,7-11,14,18H,5-6,12-13,15-17H2,1H3;2-4,7-10,13,16,19H,5-6,11-12,14-15,17H2,1H3;2-4,7-10,13,17H,5-6,11-12,14-16H2,1H3
InChIKeyJGTPPGFFMIOATE-UHFFFAOYSA-N
MW1942.14 g/mol
LogP19.90
Rot. Bonds32
About 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide
2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide (PubChem CID 158912041) has the molecular formula C104H108F12N14O8S and a molecular weight of 1942.14 g/mol. Its IUPAC name is 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide.
Molecular Properties
| Compound Name | 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide |
|---|---|
| PubChem CID | 158912041 |
| Molecular Formula | C104H108F12N14O8S |
| Molecular Weight | 1942.14 g/mol |
| Exact Mass | 1940.80 |
| IUPAC Name | 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide |
| SMILES | CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1ccccc1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1ccccn1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1cccnc1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1cccs1)c1ccccc1 |
| InChI | InChI=1S/C27H28F3N3O2.2C26H27F3N4O2.C25H26F3N3O2S/c1-32(21-12-6-3-7-13-21)26(35)20(16-19-10-4-2-5-11-19)17-22(34)18-33-24-15-9-8-14-23(24)25(31-33)27(28,29)30;1-32(20-10-3-2-4-11-20)25(35)18(15-19-9-7-8-14-30-19)16-21(34)17-33-23-13-6-5-12-22(23)24(31-33)26(27,28)29;1-32(20-9-3-2-4-10-20)25(35)19(14-18-8-7-13-30-16-18)15-21(34)17-33-23-12-6-5-11-22(23)24(31-33)26(27,28)29;1-30(18-8-3-2-4-9-18)24(33)17(15-20-10-7-13-34-20)14-19(32)16-31-22-12-6-5-11-21(22)23(29-31)25(26,27)28/h2-7,10-13,20H,8-9,14-18H2,1H3;2-4,7-11,14,18H,5-6,12-13,15-17H2,1H3;2-4,7-10,13,16,19H,5-6,11-12,14-15,17H2,1H3;2-4,7-10,13,17H,5-6,11-12,14-16H2,1H3 |
| InChIKey | JGTPPGFFMIOATE-UHFFFAOYSA-N |
| XLogP | 19.90 |
| TPSA | 246.58 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1942.14 |
| LogP ≤ 5 | 19.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide?
The IUPAC name of 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide (CID 158912041) is 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide.
What is the SMILES notation for 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide?
The canonical SMILES for 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide is CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1ccccc1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1ccccn1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1cccnc1)c1ccccc1.CN(C(=O)C(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)Cc1cccs1)c1ccccc1.
What is the InChIKey of 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide?
The InChIKey is JGTPPGFFMIOATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2.2C26H27F3N4O2.C25H26F3N3O2S/c1-32(21-12-6-3-7-13-21)26(35)20(16-19-10-4-2-5-11-19)17-22(34)18-33-24-15-9-8-14-23(24)25(31-33)27(28,29)30;1-32(20-10-3-2-4-11-20)25(35)18(15-19-9-7-8-14-30-19)16-21(34)17-33-23-13-6-5-12-22(23)24(31-33)26(27,28)29;1-32(20-9-3-2-4-10-20)25(35)19(14-18-8-7-13-30-16-18)15-21(34)17-33-23-12-6-5-11-22(23)24(31-33)26(27,28)29;1-30(18-8-3-2-4-9-18)24(33)17(15-20-10-7-13-34-20)14-19(32)16-31-22-12-6-5-11-21(22)23(29-31)25(26,27)28/h2-7,10-13,20H,8-9,14-18H2,1H3;2-4,7-11,14,18H,5-6,12-13,15-17H2,1H3;2-4,7-10,13,16,19H,5-6,11-12,14-15,17H2,1H3;2-4,7-10,13,17H,5-6,11-12,14-16H2,1H3.
What are the key properties of 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide?
2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide has a molecular weight of 1942.14 g/mol, XLogP of 19.90, 32 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-methyl-4-oxo-N-phenyl-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide;N-methyl-4-oxo-N-phenyl-2-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanamide is sourced from PubChem (CID 158912041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158912041 — identifiers, structure, computed properties (public domain)
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