2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C23H27F3N4O2 — CID 143820567

IUPAC2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1ccc(NC2CC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c24-23(25,26)20-14-16(6-7-21(20)27)28-17-12-19(13-17)32-15-22(31)30-10-8-29(9-11-30)18-4-2-1-3-5-18/h1-7,14,17,19,28H,8-13,15,27H2
InChIKeyFECSGRUZAUNUJJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.60
Rot. Bonds6

About 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 143820567) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID143820567
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1ccc(NC2CC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c24-23(25,26)20-14-16(6-7-21(20)27)28-17-12-19(13-17)32-15-22(31)30-10-8-29(9-11-30)18-4-2-1-3-5-18/h1-7,14,17,19,28H,8-13,15,27H2
InChIKeyFECSGRUZAUNUJJ-UHFFFAOYSA-N
XLogP3.60
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 143820577
2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 143820457
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118398
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one
CID 143820588

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 143820567) is 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is Nc1ccc(NC2CC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is FECSGRUZAUNUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c24-23(25,26)20-14-16(6-7-21(20)27)28-17-12-19(13-17)32-15-22(31)30-10-8-29(9-11-30)18-4-2-1-3-5-18/h1-7,14,17,19,28H,8-13,15,27H2.
What are the key properties of 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 448.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 143820567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).