N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C35H39Cl3N2O4 — CID 52949146

About N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 52949146) has the molecular formula C35H39Cl3N2O4 and a molecular weight of 658.07 g/mol. Its IUPAC name is N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• PubChem CID: 52949146
• Molecular Formula: C35H39Cl3N2O4
• Molecular Weight: 658.07 g/mol
• Exact Mass: 656.20
• IUPAC Name: N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• SMILES: COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)c1
• InChI: InChI=1S/C35H39Cl3N2O4/c1-23-18-32(37)34(33(38)19-23)44-17-16-43-28-10-6-25(7-11-28)29-13-14-39-21-30(29)35(41)40(27-8-9-27)22-26-20-24(4-3-15-42-2)5-12-31(26)36/h5-7,10-12,18-20,27,39H,3-4,8-9,13-17,21-22H2,1-2H3
• InChIKey: JQBFVGQINSZSAW-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The IUPAC name of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 52949146) is N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

What is the SMILES notation for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The canonical SMILES for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)c1.

What is the InChIKey of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The InChIKey is JQBFVGQINSZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl3N2O4/c1-23-18-32(37)34(33(38)19-23)44-17-16-43-28-10-6-25(7-11-28)29-13-14-39-21-30(29)35(41)40(27-8-9-27)22-26-20-24(4-3-15-42-2)5-12-31(26)36/h5-7,10-12,18-20,27,39H,3-4,8-9,13-17,21-22H2,1-2H3.

What are the key properties of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 658.07 g/mol, XLogP of 7.93, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 52949146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).