About 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (PubChem CID 162286972) has the molecular formula C73H95F2N5O4S
and a molecular weight of 1176.66 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.
Molecular Properties
| Compound Name | 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one |
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| PubChem CID | 162286972 |
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| Molecular Formula | C73H95F2N5O4S |
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| Molecular Weight | 1176.66 g/mol |
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| Exact Mass | 1175.71 |
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| IUPAC Name | 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one |
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| SMILES | C1CCCC1.C1CCCC1.CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.Cc1ccc(-n2cccc2)c(F)c1C(C)(C)c1c(C)ccc(-n2cccc2)c1F |
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| InChI | InChI=1S/C25H24F2N2.C23H30N2O2.C15H21NO2S.2C5H10/c1-17-9-11-19(28-13-5-6-14-28)23(26)21(17)25(3,4)22-18(2)10-12-20(24(22)27)29-15-7-8-16-29;1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;2*1-2-4-5-3-1/h5-16H,1-4H3;5-13H,4,14-18H2,1-3H3;4-7H,8-11H2,1-3H3;2*1-5H2 |
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| InChIKey | XJXSIOZDSWQCFD-UHFFFAOYSA-N |
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| XLogP | 16.75 |
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| TPSA | 72.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 85 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1176.66 |
| LogP ≤ 5 | 16.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (CID 162286972) is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is C1CCCC1.C1CCCC1.CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.Cc1ccc(-n2cccc2)c(F)c1C(C)(C)c1c(C)ccc(-n2cccc2)c1F.
What is the InChIKey of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?
The InChIKey is XJXSIOZDSWQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2.C23H30N2O2.C15H21NO2S.2C5H10/c1-17-9-11-19(28-13-5-6-14-28)23(26)21(17)25(3,4)22-18(2)10-12-20(24(22)27)29-15-7-8-16-29;1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;2*1-2-4-5-3-1/h5-16H,1-4H3;5-13H,4,14-18H2,1-3H3;4-7H,8-11H2,1-3H3;2*1-5H2.
What are the key properties of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 1176.66 g/mol, XLogP of 16.75, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 162286972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).