(4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
C107H110Cl8F12N10O9 — CID 158514314
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.COC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1C.COCCN1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCN(C4CCC4)CC3)c1Cl)n2C
InChIInChI=1S/C27H28Cl2F3N3O.2C27H27Cl2F3N2O3.C26H28Cl2F3N3O2/c1-16-12-17(27(30,31)32)13-24-21(16)14-19(33(24)2)15-22-23(28)7-6-20(25(22)29)26(36)35-10-8-34(9-11-35)18-4-3-5-18;1-14-9-16(27(30,31)32)10-23-20(14)11-17(33(23)3)12-21-22(28)6-5-19(24(21)29)25(35)34-8-7-18(15(2)13-34)26(36)37-4;1-4-37-26(36)16-7-9-34(10-8-16)25(35)19-5-6-22(28)21(24(19)29)14-18-13-20-15(2)11-17(27(30,31)32)12-23(20)33(18)3;1-16-12-17(26(29,30)31)13-23-20(16)14-18(32(23)2)15-21-22(27)5-4-19(24(21)28)25(35)34-8-6-33(7-9-34)10-11-36-3/h6-7,12-14,18H,3-5,8-11,15H2,1-2H3;5-6,9-11,15,18H,7-8,12-13H2,1-4H3;5-6,11-13,16H,4,7-10,14H2,1-3H3;4-5,12-14H,6-11,15H2,1-3H3
InChIKeyHLLCSHNMWBRZKR-UHFFFAOYSA-N
MW2191.72 g/mol
LogP26.01
Rot. Bonds19
About (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
(4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate (PubChem CID 158514314) has the molecular formula C107H110Cl8F12N10O9 and a molecular weight of 2191.72 g/mol. Its IUPAC name is (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate.
Molecular Properties
| Compound Name | (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate |
|---|---|
| PubChem CID | 158514314 |
| Molecular Formula | C107H110Cl8F12N10O9 |
| Molecular Weight | 2191.72 g/mol |
| Exact Mass | 2186.58 |
| IUPAC Name | (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate |
| SMILES | CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.COC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1C.COCCN1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCN(C4CCC4)CC3)c1Cl)n2C |
| InChI | InChI=1S/C27H28Cl2F3N3O.2C27H27Cl2F3N2O3.C26H28Cl2F3N3O2/c1-16-12-17(27(30,31)32)13-24-21(16)14-19(33(24)2)15-22-23(28)7-6-20(25(22)29)26(36)35-10-8-34(9-11-35)18-4-3-5-18;1-14-9-16(27(30,31)32)10-23-20(14)11-17(33(23)3)12-21-22(28)6-5-19(24(21)29)25(35)34-8-7-18(15(2)13-34)26(36)37-4;1-4-37-26(36)16-7-9-34(10-8-16)25(35)19-5-6-22(28)21(24(19)29)14-18-13-20-15(2)11-17(27(30,31)32)12-23(20)33(18)3;1-16-12-17(26(29,30)31)13-23-20(16)14-18(32(23)2)15-21-22(27)5-4-19(24(21)28)25(35)34-8-6-33(7-9-34)10-11-36-3/h6-7,12-14,18H,3-5,8-11,15H2,1-2H3;5-6,9-11,15,18H,7-8,12-13H2,1-4H3;5-6,11-13,16H,4,7-10,14H2,1-3H3;4-5,12-14H,6-11,15H2,1-3H3 |
| InChIKey | HLLCSHNMWBRZKR-UHFFFAOYSA-N |
| XLogP | 26.01 |
| TPSA | 169.27 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2191.72 |
| LogP ≤ 5 | 26.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
The IUPAC name of (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate (CID 158514314) is (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
The canonical SMILES for (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.COC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1C.COCCN1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCN(C4CCC4)CC3)c1Cl)n2C.
What is the InChIKey of (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
The InChIKey is HLLCSHNMWBRZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2F3N3O.2C27H27Cl2F3N2O3.C26H28Cl2F3N3O2/c1-16-12-17(27(30,31)32)13-24-21(16)14-19(33(24)2)15-22-23(28)7-6-20(25(22)29)26(36)35-10-8-34(9-11-35)18-4-3-5-18;1-14-9-16(27(30,31)32)10-23-20(14)11-17(33(23)3)12-21-22(28)6-5-19(24(21)29)25(35)34-8-7-18(15(2)13-34)26(36)37-4;1-4-37-26(36)16-7-9-34(10-8-16)25(35)19-5-6-22(28)21(24(19)29)14-18-13-20-15(2)11-17(27(30,31)32)12-23(20)33(18)3;1-16-12-17(26(29,30)31)13-23-20(16)14-18(32(23)2)15-21-22(27)5-4-19(24(21)28)25(35)34-8-6-33(7-9-34)10-11-36-3/h6-7,12-14,18H,3-5,8-11,15H2,1-2H3;5-6,9-11,15,18H,7-8,12-13H2,1-4H3;5-6,11-13,16H,4,7-10,14H2,1-3H3;4-5,12-14H,6-11,15H2,1-3H3.
What are the key properties of (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
(4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate has a molecular weight of 2191.72 g/mol, XLogP of 26.01, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylpiperazin-1-yl)-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 158514314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158514314 — identifiers, structure, computed properties (public domain)
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