5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

C20H17Cl2F4N3O3 — CID 19326057

About 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (PubChem CID 19326057) has the molecular formula C20H17Cl2F4N3O3 and a molecular weight of 494.27 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
• PubChem CID: 19326057
• Molecular Formula: C20H17Cl2F4N3O3
• Molecular Weight: 494.27 g/mol
• Exact Mass: 493.06
• IUPAC Name: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc(F)cc2Cl)o1
• InChI: InChI=1S/C20H17Cl2F4N3O3/c1-11-17(22)18(20(24,25)26)28-29(11)8-2-7-27-19(30)16-6-4-13(32-16)10-31-15-5-3-12(23)9-14(15)21/h3-6,9H,2,7-8,10H2,1H3,(H,27,30)
• InChIKey: MZRIOTYPZPCOFH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.27
LogP ≤ 5	5.65
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 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (CID 19326057) is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc(F)cc2Cl)o1.

What is the InChIKey of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

The InChIKey is MZRIOTYPZPCOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F4N3O3/c1-11-17(22)18(20(24,25)26)28-29(11)8-2-7-27-19(30)16-6-4-13(32-16)10-31-15-5-3-12(23)9-14(15)21/h3-6,9H,2,7-8,10H2,1H3,(H,27,30).

What are the key properties of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide has a molecular weight of 494.27 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 19326057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).