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

C30H28Cl3FN2O3 — CID 91537726

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

4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 91537726) has the molecular formula C30H28Cl3FN2O3 and a molecular weight of 589.92 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• PubChem CID: 91537726
• Molecular Formula: C30H28Cl3FN2O3
• Molecular Weight: 589.92 g/mol
• Exact Mass: 588.11
• IUPAC Name: 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• SMILES: O=C(NC(c1cccc(Cl)c1Cl)C1CC1)C1=C(c2ccc(OCCOc3cc(F)ccc3Cl)cc2)CCNC1
• InChI: InChI=1S/C30H28Cl3FN2O3/c31-25-11-8-20(34)16-27(25)39-15-14-38-21-9-6-18(7-10-21)22-12-13-35-17-24(22)30(37)36-29(19-4-5-19)23-2-1-3-26(32)28(23)33/h1-3,6-11,16,19,29,35H,4-5,12-15,17H2,(H,36,37)
• InChIKey: MIMYIGUIDRGASO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.92
LogP ≤ 5	7.26
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 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The IUPAC name of 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 91537726) is 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

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

The canonical SMILES for 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is O=C(NC(c1cccc(Cl)c1Cl)C1CC1)C1=C(c2ccc(OCCOc3cc(F)ccc3Cl)cc2)CCNC1.

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

The InChIKey is MIMYIGUIDRGASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3FN2O3/c31-25-11-8-20(34)16-27(25)39-15-14-38-21-9-6-18(7-10-21)22-12-13-35-17-24(22)30(37)36-29(19-4-5-19)23-2-1-3-26(32)28(23)33/h1-3,6-11,16,19,29,35H,4-5,12-15,17H2,(H,36,37).

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

4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 589.92 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 91537726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).