N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide

C23H21Cl5N2O4 — CID 19243809

About N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide

N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide (PubChem CID 19243809) has the molecular formula C23H21Cl5N2O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide
• PubChem CID: 19243809
• Molecular Formula: C23H21Cl5N2O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 563.99
• IUPAC Name: N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide
• SMILES: O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccco1)Cc1ccc(N2CCCCC2)o1
• InChI: InChI=1S/C23H21Cl5N2O4/c24-18-19(25)21(27)23(22(28)20(18)26)33-13-16(31)30(11-14-5-4-10-32-14)12-15-6-7-17(34-15)29-8-2-1-3-9-29/h4-7,10H,1-3,8-9,11-13H2
• InChIKey: XVUZCIJORZEZAT-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 59.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide (CID 19243809) is N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide is O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccco1)Cc1ccc(N2CCCCC2)o1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide?

The InChIKey is XVUZCIJORZEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl5N2O4/c24-18-19(25)21(27)23(22(28)20(18)26)33-13-16(31)30(11-14-5-4-10-32-14)12-15-6-7-17(34-15)29-8-2-1-3-9-29/h4-7,10H,1-3,8-9,11-13H2.

What are the key properties of N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide?

N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide has a molecular weight of 566.70 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 19243809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).