N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C29H28Cl3FN2O3 — CID 152770793

About N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 152770793) has the molecular formula C29H28Cl3FN2O3 and a molecular weight of 577.91 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• PubChem CID: 152770793
• Molecular Formula: C29H28Cl3FN2O3
• Molecular Weight: 577.91 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• SMILES: O=C(NCCCc1ccccc1Cl)C1=C(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)CCNC1
• InChI: InChI=1S/C29H28Cl3FN2O3/c30-25-6-2-1-4-20(25)5-3-12-35-29(36)24-18-34-13-11-23(24)19-7-9-22(10-8-19)37-14-15-38-28-26(31)16-21(33)17-27(28)32/h1-2,4,6-10,16-17,34H,3,5,11-15,18H2,(H,35,36)
• InChIKey: FUPBGNVTRRWNMO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.91
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The IUPAC name of N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 152770793) is N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is O=C(NCCCc1ccccc1Cl)C1=C(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)CCNC1.

What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The InChIKey is FUPBGNVTRRWNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl3FN2O3/c30-25-6-2-1-4-20(25)5-3-12-35-29(36)24-18-34-13-11-23(24)19-7-9-22(10-8-19)37-14-15-38-28-26(31)16-21(33)17-27(28)32/h1-2,4,6-10,16-17,34H,3,5,11-15,18H2,(H,35,36).

What are the key properties of N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 577.91 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 152770793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).