About (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
(2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 58457552) has the molecular formula C24H37ClF2N2
and a molecular weight of 427.02 g/mol. Its IUPAC name is (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine.
Molecular Properties
| Compound Name | (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine |
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| PubChem CID | 58457552 |
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| Molecular Formula | C24H37ClF2N2 |
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| Molecular Weight | 427.02 g/mol |
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| Exact Mass | 426.26 |
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| IUPAC Name | (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine |
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| SMILES | CC(C)[C@H](CN1CCC(C2=CCC(Cl)C(F)C2)CC1)NCCC1=CCC(F)C=C1 |
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| InChI | InChI=1S/C24H37ClF2N2/c1-17(2)24(28-12-9-18-3-6-21(26)7-4-18)16-29-13-10-19(11-14-29)20-5-8-22(25)23(27)15-20/h3-6,17,19,21-24,28H,7-16H2,1-2H3/t21?,22?,23?,24-/m0/s1 |
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| InChIKey | RKYOCELDLJCJKL-GVWQBGCGSA-N |
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| XLogP | 5.59 |
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| TPSA | 15.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 427.02 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (CID 58457552) is (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C(F)C2)CC1)NCCC1=CCC(F)C=C1.
What is the InChIKey of (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The InChIKey is RKYOCELDLJCJKL-GVWQBGCGSA-N. The full InChI is InChI=1S/C24H37ClF2N2/c1-17(2)24(28-12-9-18-3-6-21(26)7-4-18)16-29-13-10-19(11-14-29)20-5-8-22(25)23(27)15-20/h3-6,17,19,21-24,28H,7-16H2,1-2H3/t21?,22?,23?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 427.02 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).