1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one
C127H174ClF12N13O9 — CID 158812223
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.CC(C)CCC(=O)N1CCN(c2ccc(F)cc2)CC1.CC(C)CCC(=O)N1CCN(c2ccccc2)CC1.CC(F)(F)CCC(=O)N1CCC(Cc2ccccc2)CC1.CC(F)(F)CCC(=O)N1CCC(c2ccc(F)cc2)C1.CC(F)(F)CCC(=O)N1CCC(c2ccc(O)cc2)CC1.CC(F)(F)CCC(=O)N1CCC(c2ccncc2)CC1.CC(F)(F)CCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H23F2NO.C16H23ClN2O.C16H22F2N2O.C16H21F2NO2.C16H23FN2O.C16H24N2O.C15H18F3NO.C15H20F2N2O/c1-17(18,19)10-7-16(21)20-11-8-15(9-12-20)13-14-5-3-2-4-6-14;1-13(2)3-8-16(20)19-11-9-18(10-12-19)15-6-4-14(17)5-7-15;1-16(17,18)8-7-15(21)20-11-9-19(10-12-20)13-14-5-3-2-4-6-14;1-16(17,18)9-6-15(21)19-10-7-13(8-11-19)12-2-4-14(20)5-3-12;1-13(2)3-8-16(20)19-11-9-18(10-12-19)15-6-4-14(17)5-7-15;1-14(2)8-9-16(19)18-12-10-17(11-13-18)15-6-4-3-5-7-15;1-15(17,18)8-6-14(20)19-9-7-12(10-19)11-2-4-13(16)5-3-11;1-15(16,17)7-2-14(20)19-10-5-13(6-11-19)12-3-8-18-9-4-12/h2-6,15H,7-13H2,1H3;4-7,13H,3,8-12H2,1-2H3;2-6H,7-13H2,1H3;2-5,13,20H,6-11H2,1H3;4-7,13H,3,8-12H2,1-2H3;3-7,14H,8-13H2,1-2H3;2-5,12H,6-10H2,1H3;3-4,8-9,13H,2,5-7,10-11H2,1H3
InChIKeyIUVHUWRLQQVBEV-UHFFFAOYSA-N
MW2290.30 g/mol
LogP26.11
Rot. Bonds34
About 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one
1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one (PubChem CID 158812223) has the molecular formula C127H174ClF12N13O9 and a molecular weight of 2290.30 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one.
Molecular Properties
| Compound Name | 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one |
|---|---|
| PubChem CID | 158812223 |
| Molecular Formula | C127H174ClF12N13O9 |
| Molecular Weight | 2290.30 g/mol |
| Exact Mass | 2288.31 |
| IUPAC Name | 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one |
| SMILES | CC(C)CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.CC(C)CCC(=O)N1CCN(c2ccc(F)cc2)CC1.CC(C)CCC(=O)N1CCN(c2ccccc2)CC1.CC(F)(F)CCC(=O)N1CCC(Cc2ccccc2)CC1.CC(F)(F)CCC(=O)N1CCC(c2ccc(F)cc2)C1.CC(F)(F)CCC(=O)N1CCC(c2ccc(O)cc2)CC1.CC(F)(F)CCC(=O)N1CCC(c2ccncc2)CC1.CC(F)(F)CCC(=O)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C17H23F2NO.C16H23ClN2O.C16H22F2N2O.C16H21F2NO2.C16H23FN2O.C16H24N2O.C15H18F3NO.C15H20F2N2O/c1-17(18,19)10-7-16(21)20-11-8-15(9-12-20)13-14-5-3-2-4-6-14;1-13(2)3-8-16(20)19-11-9-18(10-12-19)15-6-4-14(17)5-7-15;1-16(17,18)8-7-15(21)20-11-9-19(10-12-20)13-14-5-3-2-4-6-14;1-16(17,18)9-6-15(21)19-10-7-13(8-11-19)12-2-4-14(20)5-3-12;1-13(2)3-8-16(20)19-11-9-18(10-12-19)15-6-4-14(17)5-7-15;1-14(2)8-9-16(19)18-12-10-17(11-13-18)15-6-4-3-5-7-15;1-15(17,18)8-6-14(20)19-9-7-12(10-19)11-2-4-13(16)5-3-11;1-15(16,17)7-2-14(20)19-10-5-13(6-11-19)12-3-8-18-9-4-12/h2-6,15H,7-13H2,1H3;4-7,13H,3,8-12H2,1-2H3;2-6H,7-13H2,1H3;2-5,13,20H,6-11H2,1H3;4-7,13H,3,8-12H2,1-2H3;3-7,14H,8-13H2,1-2H3;2-5,12H,6-10H2,1H3;3-4,8-9,13H,2,5-7,10-11H2,1H3 |
| InChIKey | IUVHUWRLQQVBEV-UHFFFAOYSA-N |
| XLogP | 26.11 |
| TPSA | 208.56 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2290.30 |
| LogP ≤ 5 | 26.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one (CID 158812223) is 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one is CC(C)CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.CC(C)CCC(=O)N1CCN(c2ccc(F)cc2)CC1.CC(C)CCC(=O)N1CCN(c2ccccc2)CC1.CC(F)(F)CCC(=O)N1CCC(Cc2ccccc2)CC1.CC(F)(F)CCC(=O)N1CCC(c2ccc(F)cc2)C1.CC(F)(F)CCC(=O)N1CCC(c2ccc(O)cc2)CC1.CC(F)(F)CCC(=O)N1CCC(c2ccncc2)CC1.CC(F)(F)CCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one?
The InChIKey is IUVHUWRLQQVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO.C16H23ClN2O.C16H22F2N2O.C16H21F2NO2.C16H23FN2O.C16H24N2O.C15H18F3NO.C15H20F2N2O/c1-17(18,19)10-7-16(21)20-11-8-15(9-12-20)13-14-5-3-2-4-6-14;1-13(2)3-8-16(20)19-11-9-18(10-12-19)15-6-4-14(17)5-7-15;1-16(17,18)8-7-15(21)20-11-9-19(10-12-20)13-14-5-3-2-4-6-14;1-16(17,18)9-6-15(21)19-10-7-13(8-11-19)12-2-4-14(20)5-3-12;1-13(2)3-8-16(20)19-11-9-18(10-12-19)15-6-4-14(17)5-7-15;1-14(2)8-9-16(19)18-12-10-17(11-13-18)15-6-4-3-5-7-15;1-15(17,18)8-6-14(20)19-9-7-12(10-19)11-2-4-13(16)5-3-11;1-15(16,17)7-2-14(20)19-10-5-13(6-11-19)12-3-8-18-9-4-12/h2-6,15H,7-13H2,1H3;4-7,13H,3,8-12H2,1-2H3;2-6H,7-13H2,1H3;2-5,13,20H,6-11H2,1H3;4-7,13H,3,8-12H2,1-2H3;3-7,14H,8-13H2,1-2H3;2-5,12H,6-10H2,1H3;3-4,8-9,13H,2,5-7,10-11H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one?
1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one has a molecular weight of 2290.30 g/mol, XLogP of 26.11, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-4,4-difluoropentan-1-one;1-(4-benzylpiperidin-1-yl)-4,4-difluoropentan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4,4-difluoro-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]pentan-1-one;4,4-difluoro-1-[4-(4-hydroxyphenyl)piperidin-1-yl]pentan-1-one;4,4-difluoro-1-(4-pyridin-4-ylpiperidin-1-yl)pentan-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;4-methyl-1-(4-phenylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 158812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158812223 — identifiers, structure, computed properties (public domain)
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