4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol

C27H44F2N2O3 — CID 68706918

About 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol

4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol (PubChem CID 68706918) has the molecular formula C27H44F2N2O3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol
• PubChem CID: 68706918
• Molecular Formula: C27H44F2N2O3
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.33
• IUPAC Name: 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol
• SMILES: CNCC(CC1CCC(O)CC1)N1CCCC([C@@](O)(CCCCOC)c2cccc(F)c2F)C1
• InChI: InChI=1S/C27H44F2N2O3/c1-30-18-22(17-20-10-12-23(32)13-11-20)31-15-6-7-21(19-31)27(33,14-3-4-16-34-2)24-8-5-9-25(28)26(24)29/h5,8-9,20-23,30,32-33H,3-4,6-7,10-19H2,1-2H3/t20?,21?,22?,23?,27-/m0/s1
• InChIKey: BXBBZXYRHPWIGD-PQHRWPICSA-N
• XLogP: 4.21
• TPSA: 64.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol (CID 68706918) is 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol is CNCC(CC1CCC(O)CC1)N1CCCC([C@@](O)(CCCCOC)c2cccc(F)c2F)C1.

What is the InChIKey of 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol?

The InChIKey is BXBBZXYRHPWIGD-PQHRWPICSA-N. The full InChI is InChI=1S/C27H44F2N2O3/c1-30-18-22(17-20-10-12-23(32)13-11-20)31-15-6-7-21(19-31)27(33,14-3-4-16-34-2)24-8-5-9-25(28)26(24)29/h5,8-9,20-23,30,32-33H,3-4,6-7,10-19H2,1-2H3/t20?,21?,22?,23?,27-/m0/s1.

What are the key properties of 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol?

4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol has a molecular weight of 482.66 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(methylamino)propyl]cyclohexan-1-ol is sourced from PubChem (CID 68706918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).