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

C25H20Cl2F5N3O2 — CID 3343522

IUPAC2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)ccc1Cl
InChIInChI=1S/C25H20Cl2F5N3O2/c1-13-10-15(3-4-16(13)26)37-12-19(36)33-14-2-5-18(17(27)11-14)34-6-8-35(9-7-34)25-23(31)21(29)20(28)22(30)24(25)32/h2-5,10-11H,6-9,12H2,1H3,(H,33,36)
InChIKeyPQHYKXKRDLGXTN-UHFFFAOYSA-N
MW560.35 g/mol
LogP6.34
Rot. Bonds6

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

2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3343522) has the molecular formula C25H20Cl2F5N3O2 and a molecular weight of 560.35 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
PubChem CID3343522
Molecular FormulaC25H20Cl2F5N3O2
Molecular Weight560.35 g/mol
Exact Mass559.09
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)ccc1Cl
InChIInChI=1S/C25H20Cl2F5N3O2/c1-13-10-15(3-4-16(13)26)37-12-19(36)33-14-2-5-18(17(27)11-14)34-6-8-35(9-7-34)25-23(31)21(29)20(28)22(30)24(25)32/h2-5,10-11H,6-9,12H2,1H3,(H,33,36)
InChIKeyPQHYKXKRDLGXTN-UHFFFAOYSA-N
XLogP6.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.35
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 4593742
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4593744
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 3343520
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-chloro-4-piperidin-1-ylphenyl)acetamide
CID 1048171
2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide
CID 17358546
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17118121
2-(4-chloro-3-methylphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127202
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 3944463
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5003074

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (CID 3343522) is 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is Cc1cc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is PQHYKXKRDLGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F5N3O2/c1-13-10-15(3-4-16(13)26)37-12-19(36)33-14-2-5-18(17(27)11-14)34-6-8-35(9-7-34)25-23(31)21(29)20(28)22(30)24(25)32/h2-5,10-11H,6-9,12H2,1H3,(H,33,36).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 560.35 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3343522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).