(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide

C34H39Cl3N2O5 — CID 24744682

About (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 24744682) has the molecular formula C34H39Cl3N2O5 and a molecular weight of 662.05 g/mol. Its IUPAC name is (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 24744682
• Molecular Formula: C34H39Cl3N2O5
• Molecular Weight: 662.05 g/mol
• Exact Mass: 660.19
• IUPAC Name: (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
• InChI: InChI=1S/C34H39Cl3N2O5/c1-22-17-30(36)32(31(37)18-22)44-16-15-43-27-8-4-25(5-9-27)34(41)12-13-38-20-28(34)33(40)39(26-6-7-26)21-24-19-23(11-14-42-2)3-10-29(24)35/h3-5,8-10,17-19,26,28,38,41H,6-7,11-16,20-21H2,1-2H3/t28-,34+/m1/s1
• InChIKey: XQJYPYVXYANJRR-MYVCOICNSA-N
• XLogP: 6.59
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.05
LogP ≤ 5	6.59
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-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide (CID 24744682) is (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1.

What is the InChIKey of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is XQJYPYVXYANJRR-MYVCOICNSA-N. The full InChI is InChI=1S/C34H39Cl3N2O5/c1-22-17-30(36)32(31(37)18-22)44-16-15-43-27-8-4-25(5-9-27)34(41)12-13-38-20-28(34)33(40)39(26-6-7-26)21-24-19-23(11-14-42-2)3-10-29(24)35/h3-5,8-10,17-19,26,28,38,41H,6-7,11-16,20-21H2,1-2H3/t28-,34+/m1/s1.

What are the key properties of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 662.05 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 24744682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).