[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C24H18Cl5F3N2O3 — CID 19329641

About [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19329641) has the molecular formula C24H18Cl5F3N2O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 19329641
• Molecular Formula: C24H18Cl5F3N2O3
• Molecular Weight: 616.68 g/mol
• Exact Mass: 613.97
• IUPAC Name: [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C24H18Cl5F3N2O3/c25-17-18(26)20(28)22(21(29)19(17)27)36-12-15-4-5-16(37-15)23(35)34-8-6-33(7-9-34)11-13-2-1-3-14(10-13)24(30,31)32/h1-5,10H,6-9,11-12H2
• InChIKey: VWYZOXZMWMTDKP-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19329641) is [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is VWYZOXZMWMTDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl5F3N2O3/c25-17-18(26)20(28)22(21(29)19(17)27)36-12-15-4-5-16(37-15)23(35)34-8-6-33(7-9-34)11-13-2-1-3-14(10-13)24(30,31)32/h1-5,10H,6-9,11-12H2.

What are the key properties of [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 616.68 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).