(3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

C30H41FN2O5 — CID 57392010

About (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 57392010) has the molecular formula C30H41FN2O5 and a molecular weight of 528.67 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 57392010
• Molecular Formula: C30H41FN2O5
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.30
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C30H41FN2O5/c1-21-6-7-24(18-28(21)31)30(35)10-11-32-19-27(30)29(34)33(25-8-9-25)20-23-15-22(5-4-12-36-2)16-26(17-23)38-14-13-37-3/h6-7,15-18,25,27,32,35H,4-5,8-14,19-20H2,1-3H3/t27-,30+/m1/s1
• InChIKey: QYXGOMLDWHJGQK-OFSOJUDTSA-N
• XLogP: 3.73
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 57392010) is (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)C2CC2)cc(OCCOC)c1.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?

The InChIKey is QYXGOMLDWHJGQK-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H41FN2O5/c1-21-6-7-24(18-28(21)31)30(35)10-11-32-19-27(30)29(34)33(25-8-9-25)20-23-15-22(5-4-12-36-2)16-26(17-23)38-14-13-37-3/h6-7,15-18,25,27,32,35H,4-5,8-14,19-20H2,1-3H3/t27-,30+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 528.67 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3-fluoro-4-methylphenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 57392010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).