2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide

C24H19F5N4O4 — CID 3864016

IUPAC2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C24H19F5N4O4/c25-19-20(26)22(28)24(23(29)21(19)27)32-11-9-31(10-12-32)15-7-5-14(6-8-15)30-18(34)13-37-17-4-2-1-3-16(17)33(35)36/h1-8H,9-13H2,(H,30,34)
InChIKeyVCGFOWHTXWVFPA-UHFFFAOYSA-N
MW522.43 g/mol
LogP4.63
Rot. Bonds7

About 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide

2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3864016) has the molecular formula C24H19F5N4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
PubChem CID3864016
Molecular FormulaC24H19F5N4O4
Molecular Weight522.43 g/mol
Exact Mass522.13
IUPAC Name2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C24H19F5N4O4/c25-19-20(26)22(28)24(23(29)21(19)27)32-11-9-31(10-12-32)15-7-5-14(6-8-15)30-18(34)13-37-17-4-2-1-3-16(17)33(35)36/h1-8H,9-13H2,(H,30,34)
InChIKeyVCGFOWHTXWVFPA-UHFFFAOYSA-N
XLogP4.63
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (CID 3864016) is 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1.
What is the InChIKey of 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is VCGFOWHTXWVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N4O4/c25-19-20(26)22(28)24(23(29)21(19)27)32-11-9-31(10-12-32)15-7-5-14(6-8-15)30-18(34)13-37-17-4-2-1-3-16(17)33(35)36/h1-8H,9-13H2,(H,30,34).
What are the key properties of 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 522.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3864016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).