2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol

C24H36ClFN2O — CID 58457650

About 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol

2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol (PubChem CID 58457650) has the molecular formula C24H36ClFN2O and a molecular weight of 423.02 g/mol. Its IUPAC name is 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol
• PubChem CID: 58457650
• Molecular Formula: C24H36ClFN2O
• Molecular Weight: 423.02 g/mol
• Exact Mass: 422.25
• IUPAC Name: 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCC(O)C1=CCC(F)C=C1
• InChI: InChI=1S/C24H36ClFN2O/c1-17(2)23(27-15-24(29)20-5-9-22(26)10-6-20)16-28-13-11-19(12-14-28)18-3-7-21(25)8-4-18/h3-7,9,17,19,21-24,27,29H,8,10-16H2,1-2H3/t21?,22?,23-,24?/m0/s1
• InChIKey: OHDOCZYWUSGGPQ-KHEPKPQXSA-N
• XLogP: 4.39
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol?

The IUPAC name of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol (CID 58457650) is 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol.

What is the SMILES notation for 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol?

The canonical SMILES for 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCC(O)C1=CCC(F)C=C1.

What is the InChIKey of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol?

The InChIKey is OHDOCZYWUSGGPQ-KHEPKPQXSA-N. The full InChI is InChI=1S/C24H36ClFN2O/c1-17(2)23(27-15-24(29)20-5-9-22(26)10-6-20)16-28-13-11-19(12-14-28)18-3-7-21(25)8-4-18/h3-7,9,17,19,21-24,27,29H,8,10-16H2,1-2H3/t21?,22?,23-,24?/m0/s1.

What are the key properties of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol?

2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol has a molecular weight of 423.02 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]-1-(4-fluorocyclohexa-1,5-dien-1-yl)ethanol is sourced from PubChem (CID 58457650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).