1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C29H37F3N4O3 — CID 88983886

IUPAC1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N=O)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H37F3N4O3/c1-28(2,3)20-4-9-23(10-5-20)35-14-16-36(17-15-35)27(37)19-39-24-11-6-21(7-12-24)33-22-8-13-26(34-38)25(18-22)29(30,31)32/h4-5,8-10,13,18,21,24,33H,6-7,11-12,14-17,19H2,1-3H3
InChIKeyKFGHIMILBCVZTM-UHFFFAOYSA-N
MW546.63 g/mol
LogP6.49
Rot. Bonds7

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 88983886) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID88983886
Molecular FormulaC29H37F3N4O3
Molecular Weight546.63 g/mol
Exact Mass546.28
IUPAC Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N=O)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H37F3N4O3/c1-28(2,3)20-4-9-23(10-5-20)35-14-16-36(17-15-35)27(37)19-39-24-11-6-21(7-12-24)33-22-8-13-26(34-38)25(18-22)29(30,31)32/h4-5,8-10,13,18,21,24,33H,6-7,11-12,14-17,19H2,1-3H3
InChIKeyKFGHIMILBCVZTM-UHFFFAOYSA-N
XLogP6.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 147284006
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118029
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88983884
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 88983886) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N=O)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is KFGHIMILBCVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-28(2,3)20-4-9-23(10-5-20)35-14-16-36(17-15-35)27(37)19-39-24-11-6-21(7-12-24)33-22-8-13-26(34-38)25(18-22)29(30,31)32/h4-5,8-10,13,18,21,24,33H,6-7,11-12,14-17,19H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 546.63 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 88983886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).