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

C29H39ClN2O5 — CID 42641564

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

(3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 42641564) has the molecular formula C29H39ClN2O5 and a molecular weight of 531.09 g/mol. Its IUPAC name is (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 42641564
• Molecular Formula: C29H39ClN2O5
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.25
• IUPAC Name: (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-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)c2cccc(Cl)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C29H39ClN2O5/c1-35-12-4-5-21-15-22(17-26(16-21)37-14-13-36-2)20-32(25-8-9-25)28(33)27-19-31-11-10-29(27,34)23-6-3-7-24(30)18-23/h3,6-7,15-18,25,27,31,34H,4-5,8-14,19-20H2,1-2H3/t27-,29+/m1/s1
• InChIKey: FRQZZZMNFZPPFC-PXJZQJOASA-N
• XLogP: 3.93
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	3.93
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)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 42641564) is (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-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)c2cccc(Cl)c2)C2CC2)cc(OCCOC)c1.

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

The InChIKey is FRQZZZMNFZPPFC-PXJZQJOASA-N. The full InChI is InChI=1S/C29H39ClN2O5/c1-35-12-4-5-21-15-22(17-26(16-21)37-14-13-36-2)20-32(25-8-9-25)28(33)27-19-31-11-10-29(27,34)23-6-3-7-24(30)18-23/h3,6-7,15-18,25,27,31,34H,4-5,8-14,19-20H2,1-2H3/t27-,29+/m1/s1.

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

(3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 531.09 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 42641564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).