About (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
(3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride (PubChem CID 87368109) has the molecular formula C30H37Cl3FN3O2
and a molecular weight of 597.00 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride.
Molecular Properties
| Compound Name | (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride |
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| PubChem CID | 87368109 |
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| Molecular Formula | C30H37Cl3FN3O2 |
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| Molecular Weight | 597.00 g/mol |
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| Exact Mass | 595.19 |
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| IUPAC Name | (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride |
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| SMILES | Cl.O=C(c1ccc(-c2cc(Cl)c(CN3CC[C@@H](C4CCCCC4)C3=O)c(Cl)c2)cc1)N1CCN(CCF)CC1 |
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| InChI | InChI=1S/C30H36Cl2FN3O2.ClH/c31-27-18-24(21-6-8-23(9-7-21)29(37)35-16-14-34(13-11-33)15-17-35)19-28(32)26(27)20-36-12-10-25(30(36)38)22-4-2-1-3-5-22;/h6-9,18-19,22,25H,1-5,10-17,20H2;1H/t25-;/m0./s1 |
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| InChIKey | AASQORLFOTYVHU-UQIIZPHYSA-N |
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| XLogP | 6.74 |
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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 | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.00 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride (CID 87368109) is (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride is Cl.O=C(c1ccc(-c2cc(Cl)c(CN3CC[C@@H](C4CCCCC4)C3=O)c(Cl)c2)cc1)N1CCN(CCF)CC1.
What is the InChIKey of (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is AASQORLFOTYVHU-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H36Cl2FN3O2.ClH/c31-27-18-24(21-6-8-23(9-7-21)29(37)35-16-14-34(13-11-33)15-17-35)19-28(32)26(27)20-36-12-10-25(30(36)38)22-4-2-1-3-5-22;/h6-9,18-19,22,25H,1-5,10-17,20H2;1H/t25-;/m0./s1.
What are the key properties of (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride?
(3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 597.00 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 87368109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).