(1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol

C27H43ClF2N2O2 — CID 68708619

About (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol

(1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol (PubChem CID 68708619) has the molecular formula C27H43ClF2N2O2 and a molecular weight of 501.10 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol.

Molecular Properties

• Compound Name: (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol
• PubChem CID: 68708619
• Molecular Formula: C27H43ClF2N2O2
• Molecular Weight: 501.10 g/mol
• Exact Mass: 500.30
• IUPAC Name: (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol
• SMILES: CNCC(CC1(F)CCCCC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Cl)C1
• InChI: InChI=1S/C27H43ClF2N2O2/c1-31-19-22(18-26(30)13-4-3-5-14-26)32-16-9-10-21(20-32)27(33,15-6-7-17-34-2)23-11-8-12-24(29)25(23)28/h8,11-12,21-22,31,33H,3-7,9-10,13-20H2,1-2H3/t21-,22?,27+/m1/s1
• InChIKey: NJESTRFKJLRZAV-YPBQFBTBSA-N
• XLogP: 5.85
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?

The IUPAC name of (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol (CID 68708619) is (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol.

What is the SMILES notation for (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?

The canonical SMILES for (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol is CNCC(CC1(F)CCCCC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Cl)C1.

What is the InChIKey of (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?

The InChIKey is NJESTRFKJLRZAV-YPBQFBTBSA-N. The full InChI is InChI=1S/C27H43ClF2N2O2/c1-31-19-22(18-26(30)13-4-3-5-14-26)32-16-9-10-21(20-32)27(33,15-6-7-17-34-2)23-11-8-12-24(29)25(23)28/h8,11-12,21-22,31,33H,3-7,9-10,13-20H2,1-2H3/t21-,22?,27+/m1/s1.

What are the key properties of (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?

(1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol has a molecular weight of 501.10 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2-chloro-3-fluorophenyl)-1-[(3R)-1-[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol is sourced from PubChem (CID 68708619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).