About 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 161044295) has the molecular formula C28H38FN3OS
and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one.
Molecular Properties
| Compound Name | 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one |
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| PubChem CID | 161044295 |
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| Molecular Formula | C28H38FN3OS |
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| Molecular Weight | 483.70 g/mol |
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| Exact Mass | 483.27 |
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| IUPAC Name | 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one |
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| SMILES | Cc1ccc(-c2ccc(C3CC3NCC3(F)CCN(C(=O)CCC4CCNCC4)CC3)s2)cc1 |
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| InChI | InChI=1S/C28H38FN3OS/c1-20-2-5-22(6-3-20)25-7-8-26(34-25)23-18-24(23)31-19-28(29)12-16-32(17-13-28)27(33)9-4-21-10-14-30-15-11-21/h2-3,5-8,21,23-24,30-31H,4,9-19H2,1H3 |
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| InChIKey | UBHDWNUOZJGCLR-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 44.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.70 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one (CID 161044295) is 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one is Cc1ccc(-c2ccc(C3CC3NCC3(F)CCN(C(=O)CCC4CCNCC4)CC3)s2)cc1.
What is the InChIKey of 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The InChIKey is UBHDWNUOZJGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3OS/c1-20-2-5-22(6-3-20)25-7-8-26(34-25)23-18-24(23)31-19-28(29)12-16-32(17-13-28)27(33)9-4-21-10-14-30-15-11-21/h2-3,5-8,21,23-24,30-31H,4,9-19H2,1H3.
What are the key properties of 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 483.70 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 161044295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).