2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone

C28H35F3N4O2 — CID 143820457

IUPAC2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)CO[C@@H]3C=C[C@@H](Nc4ccc(N)c(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C28H35F3N4O2/c1-27(2,3)19-4-8-22(9-5-19)34-12-14-35(15-13-34)26(36)18-37-23-10-6-20(16-23)33-21-7-11-25(32)24(17-21)28(29,30)31/h4-11,17,20,23,33H,12-16,18,32H2,1-3H3/t20-,23-/m1/s1
InChIKeyKUAURHSLSKQPFJ-NFBKMPQASA-N
MW516.61 g/mol
LogP5.06
Rot. Bonds6

About 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone

2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone (PubChem CID 143820457) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
PubChem CID143820457
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)CO[C@@H]3C=C[C@@H](Nc4ccc(N)c(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C28H35F3N4O2/c1-27(2,3)19-4-8-22(9-5-19)34-12-14-35(15-13-34)26(36)18-37-23-10-6-20(16-23)33-21-7-11-25(32)24(17-21)28(29,30)31/h4-11,17,20,23,33H,12-16,18,32H2,1-3H3/t20-,23-/m1/s1
InChIKeyKUAURHSLSKQPFJ-NFBKMPQASA-N
XLogP5.06
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820567
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
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-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 143820577
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one
CID 143820588
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118029
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone is CC(C)(C)c1ccc(N2CCN(C(=O)CO[C@@H]3C=C[C@@H](Nc4ccc(N)c(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone?
The InChIKey is KUAURHSLSKQPFJ-NFBKMPQASA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-27(2,3)19-4-8-22(9-5-19)34-12-14-35(15-13-34)26(36)18-37-23-10-6-20(16-23)33-21-7-11-25(32)24(17-21)28(29,30)31/h4-11,17,20,23,33H,12-16,18,32H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone?
2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone has a molecular weight of 516.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143820457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).