About N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 87627369) has the molecular formula C27H29BrCl2F3N3O2
and a molecular weight of 635.35 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide |
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| PubChem CID | 87627369 |
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| Molecular Formula | C27H29BrCl2F3N3O2 |
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| Molecular Weight | 635.35 g/mol |
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| Exact Mass | 633.08 |
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| IUPAC Name | N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide |
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| SMILES | CC(=O)N1CCC(N2CCC(N(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)C(c3ccc(Cl)c(Cl)c3)C2)CC1 |
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| InChI | InChI=1S/C27H29BrCl2F3N3O2/c1-16(37)35-8-5-21(6-9-35)36-10-7-25(22(15-36)17-3-4-23(29)24(30)13-17)34(2)26(38)18-11-19(27(31,32)33)14-20(28)12-18/h3-4,11-14,21-22,25H,5-10,15H2,1-2H3 |
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| InChIKey | ZANDFCXALYLTEJ-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 43.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.35 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (CID 87627369) is N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is CC(=O)N1CCC(N2CCC(N(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is ZANDFCXALYLTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrCl2F3N3O2/c1-16(37)35-8-5-21(6-9-35)36-10-7-25(22(15-36)17-3-4-23(29)24(30)13-17)34(2)26(38)18-11-19(27(31,32)33)14-20(28)12-18/h3-4,11-14,21-22,25H,5-10,15H2,1-2H3.
What are the key properties of N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 635.35 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87627369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).