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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESO=C(NCCCc1ccccc1Cl)C1=C(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)CCNC1
InChIInChI=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)
InChIKeyFUPBGNVTRRWNMO-UHFFFAOYSA-N
MW577.91 g/mol
LogP6.74
Rot. Bonds11

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 NameN-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID152770793
Molecular FormulaC29H28Cl3FN2O3
Molecular Weight577.91 g/mol
Exact Mass576.11
IUPAC NameN-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESO=C(NCCCc1ccccc1Cl)C1=C(c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)CCNC1
InChIInChI=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)
InChIKeyFUPBGNVTRRWNMO-UHFFFAOYSA-N
XLogP6.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.91
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).

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