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

C₃₄H₄₀Cl₃N₃O₄ — CID 11963989

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

(3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 11963989) has the molecular formula C₃₄H₄₀Cl₃N₃O₄ and a molecular weight of 661.07 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 11963989
• Molecular Formula: C₃₄H₄₀Cl₃N₃O₄
• Molecular Weight: 661.07 g/mol
• Exact Mass: 659.21
• IUPAC Name: (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
• SMILES: COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
• InChI: InChI=1S/C34H40Cl3N3O4/c1-22-16-30(36)33(31(37)17-22)44-15-14-43-32-10-6-24(19-39-32)27-11-12-38-20-28(27)34(41)40(26-7-8-26)21-25-18-23(4-3-13-42-2)5-9-29(25)35/h5-6,9-10,16-19,26-28,38H,3-4,7-8,11-15,20-21H2,1-2H3/t27-,28+/m1/s1
• InChIKey: GFFWLUQHUNXNNR-IZLXSDGUSA-N
• XLogP: 7.27
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.07
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
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 (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (CID 11963989) is (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.

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

The InChIKey is GFFWLUQHUNXNNR-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H40Cl3N3O4/c1-22-16-30(36)33(31(37)17-22)44-15-14-43-32-10-6-24(19-39-32)27-11-12-38-20-28(27)34(41)40(26-7-8-26)21-25-18-23(4-3-13-42-2)5-9-29(25)35/h5-6,9-10,16-19,26-28,38H,3-4,7-8,11-15,20-21H2,1-2H3/t27-,28+/m1/s1.

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

(3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 661.07 g/mol, XLogP of 7.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 11963989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11963989 — identifiers, structure, computed properties (public domain)

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