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;dihydrate

C24H40ClFN2O3 — CID 159992705

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;dihydrate

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;dihydrate (PubChem CID 159992705) has the molecular formula C24H40ClFN2O3 and a molecular weight of 459.05 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;dihydrate.

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;dihydrate
• PubChem CID: 159992705
• Molecular Formula: C24H40ClFN2O3
• Molecular Weight: 459.05 g/mol
• Exact Mass: 458.27
• 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;dihydrate
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCC(O)C1=CCC(F)C=C1.O.O
• InChI: InChI=1S/C24H36ClFN2O.2H2O/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;2*1H2/t21?,22?,23-,24?;;/m0../s1
• InChIKey: JOBYBSGRLIGYFA-OKPGXAJDSA-N
• XLogP: 2.74
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.05
LogP ≤ 5	2.74
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;dihydrate?

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;dihydrate (CID 159992705) 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;dihydrate.

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;dihydrate?

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;dihydrate is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCC(O)C1=CCC(F)C=C1.O.O.

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;dihydrate?

The InChIKey is JOBYBSGRLIGYFA-OKPGXAJDSA-N. The full InChI is InChI=1S/C24H36ClFN2O.2H2O/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;2*1H2/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;dihydrate?

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;dihydrate has a molecular weight of 459.05 g/mol, XLogP of 2.74, 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;dihydrate is sourced from PubChem (CID 159992705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).