3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

C32H48FN3O5 — CID 67190737

About 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (PubChem CID 67190737) has the molecular formula C32H48FN3O5 and a molecular weight of 573.75 g/mol. Its IUPAC name is 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67190737
• Molecular Formula: C32H48FN3O5
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.36
• IUPAC Name: 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• SMILES: CNC[C@@H](NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1)[C@@H](O)C(C)C
• InChI: InChI=1S/C32H48FN3O5/c1-22(2)29(37)27(20-34-4)35-31(38)36-18-11-13-24(21-36)32(39,17-8-9-19-40-5)25-14-10-15-26(33)30(25)41-28-16-7-6-12-23(28)3/h6-7,10,12,14-16,22,24,27,29,34,37,39H,8-9,11,13,17-21H2,1-5H3,(H,35,38)/t24?,27-,29+,32+/m1/s1
• InChIKey: LMHOGYDYEKNNOP-YSWIWGDPSA-N
• XLogP: 4.96
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (CID 67190737) is 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is CNC[C@@H](NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1)[C@@H](O)C(C)C.

What is the InChIKey of 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The InChIKey is LMHOGYDYEKNNOP-YSWIWGDPSA-N. The full InChI is InChI=1S/C32H48FN3O5/c1-22(2)29(37)27(20-34-4)35-31(38)36-18-11-13-24(21-36)32(39,17-8-9-19-40-5)25-14-10-15-26(33)30(25)41-28-16-7-6-12-23(28)3/h6-7,10,12,14-16,22,24,27,29,34,37,39H,8-9,11,13,17-21H2,1-5H3,(H,35,38)/t24?,27-,29+,32+/m1/s1.

What are the key properties of 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 573.75 g/mol, XLogP of 4.96, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67190737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).