About [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene (PubChem CID 142015525) has the molecular formula C29H32FN3O2S
and a molecular weight of 505.66 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene.
Molecular Properties
| Compound Name | [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene |
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| PubChem CID | 142015525 |
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| Molecular Formula | C29H32FN3O2S |
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| Molecular Weight | 505.66 g/mol |
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| Exact Mass | 505.22 |
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| IUPAC Name | [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene |
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| SMILES | Cc1nc2c(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)cccc2o1.c1ccsc1 |
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| InChI | InChI=1S/C25H28FN3O2.C4H4S/c1-17-27-24-22(3-2-4-23(24)31-17)25(30)29-14-9-18(16-29)15-28-12-10-20(11-13-28)19-5-7-21(26)8-6-19;1-2-4-5-3-1/h2-8,18,20H,9-16H2,1H3;1-4H/t18-;/m1./s1 |
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| InChIKey | WHDPPXSXCBBRAS-GMUIIQOCSA-N |
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| XLogP | 6.37 |
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| TPSA | 49.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.66 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene?
The IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene (CID 142015525) is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene.
What is the SMILES notation for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene?
The canonical SMILES for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene is Cc1nc2c(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)cccc2o1.c1ccsc1.
What is the InChIKey of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene?
The InChIKey is WHDPPXSXCBBRAS-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H28FN3O2.C4H4S/c1-17-27-24-22(3-2-4-23(24)31-17)25(30)29-14-9-18(16-29)15-28-12-10-20(11-13-28)19-5-7-21(26)8-6-19;1-2-4-5-3-1/h2-8,18,20H,9-16H2,1H3;1-4H/t18-;/m1./s1.
What are the key properties of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene?
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene has a molecular weight of 505.66 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene is sourced from PubChem (CID 142015525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).