2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone

C28H30F3N5O3 — CID 147284006

IUPAC2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5ccccc5n4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)23-17-21(8-11-25(23)34-38)32-20-6-9-22(10-7-20)39-18-27(37)36-15-13-35(14-16-36)26-12-5-19-3-1-2-4-24(19)33-26/h1-5,8,11-12,17,20,22,32H,6-7,9-10,13-16,18H2
InChIKeyCSWIDHPTZWYZPJ-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.74
Rot. Bonds7

About 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone

2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone (PubChem CID 147284006) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
PubChem CID147284006
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5ccccc5n4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)23-17-21(8-11-25(23)34-38)32-20-6-9-22(10-7-20)39-18-27(37)36-15-13-35(14-16-36)26-12-5-19-3-1-2-4-24(19)33-26/h1-5,8,11-12,17,20,22,32H,6-7,9-10,13-16,18H2
InChIKeyCSWIDHPTZWYZPJ-UHFFFAOYSA-N
XLogP5.74
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 74766775
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-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 88984046
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
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
4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163068
2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone (CID 147284006) is 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone is O=Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5ccccc5n4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CSWIDHPTZWYZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-28(30,31)23-17-21(8-11-25(23)34-38)32-20-6-9-22(10-7-20)39-18-27(37)36-15-13-35(14-16-36)26-12-5-19-3-1-2-4-24(19)33-26/h1-5,8,11-12,17,20,22,32H,6-7,9-10,13-16,18H2.
What are the key properties of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 541.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 147284006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).