2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C103H131F3N14O14 — CID 158563094

IUPAC2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(NC2CC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C)c(C)c4C)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])c(C)cc1NC1CCC(OCC(=O)N2CCN(c3ccccc3)CC2)CC1.Cc1ccc(C[C@@H]2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C28H38N4O4.C26H31F3N2O2.C26H34N4O4.C23H28N4O4/c1-19-5-11-27(22(4)21(19)3)30-13-15-31(16-14-30)28(33)18-36-25-9-6-23(7-10-25)29-24-8-12-26(32(34)35)20(2)17-24;1-19-7-8-21(17-24(19)26(27,28)29)15-20-9-10-23(16-20)33-18-25(32)31-13-11-30(12-14-31)22-5-3-2-4-6-22;1-19-17-25(30(32)33)20(2)16-24(19)27-21-8-10-23(11-9-21)34-18-26(31)29-14-12-28(13-15-29)22-6-4-3-5-7-22;1-17-13-18(7-8-22(17)27(29)30)24-19-14-21(15-19)31-16-23(28)26-11-9-25(10-12-26)20-5-3-2-4-6-20/h5,8,11-12,17,23,25,29H,6-7,9-10,13-16,18H2,1-4H3;2-8,17,20,23H,9-16,18H2,1H3;3-7,16-17,21,23,27H,8-15,18H2,1-2H3;2-8,13,19,21,24H,9-12,14-16H2,1H3/t;20-,23?;;/m.0../s1
InChIKeyHRDANEIXNAKVMM-HBMBNRAFSA-N
MW1846.26 g/mol
LogP17.52
Rot. Bonds27

About 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 158563094) has the molecular formula C103H131F3N14O14 and a molecular weight of 1846.26 g/mol. Its IUPAC name is 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID158563094
Molecular FormulaC103H131F3N14O14
Molecular Weight1846.26 g/mol
Exact Mass1844.99
IUPAC Name2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(NC2CC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C)c(C)c4C)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])c(C)cc1NC1CCC(OCC(=O)N2CCN(c3ccccc3)CC2)CC1.Cc1ccc(C[C@@H]2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C28H38N4O4.C26H31F3N2O2.C26H34N4O4.C23H28N4O4/c1-19-5-11-27(22(4)21(19)3)30-13-15-31(16-14-30)28(33)18-36-25-9-6-23(7-10-25)29-24-8-12-26(32(34)35)20(2)17-24;1-19-7-8-21(17-24(19)26(27,28)29)15-20-9-10-23(16-20)33-18-25(32)31-13-11-30(12-14-31)22-5-3-2-4-6-22;1-19-17-25(30(32)33)20(2)16-24(19)27-21-8-10-23(11-9-21)34-18-26(31)29-14-12-28(13-15-29)22-6-4-3-5-7-22;1-17-13-18(7-8-22(17)27(29)30)24-19-14-21(15-19)31-16-23(28)26-11-9-25(10-12-26)20-5-3-2-4-6-20/h5,8,11-12,17,23,25,29H,6-7,9-10,13-16,18H2,1-4H3;2-8,17,20,23H,9-16,18H2,1H3;3-7,16-17,21,23,27H,8-15,18H2,1-2H3;2-8,13,19,21,24H,9-12,14-16H2,1H3/t;20-,23?;;/m.0../s1
InChIKeyHRDANEIXNAKVMM-HBMBNRAFSA-N
XLogP17.52
TPSA296.63 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.26
LogP ≤ 517.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[4-[2,3-Dimethyl-4-nitro-5-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 44194693
1-[4-[2,3-Dimethyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194882
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone
CID 44195160
1-[(2R,5S)-4-[(6-fluoronaphthalen-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149802
1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149814
1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149865
1-[(3R,5S)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149943
1-[4-[(6-Fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149995
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone
CID 90150011
1-[4-[1-(6-Fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90150060
1-[4-(6-Methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163063
1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 158563094) is 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is Cc1cc(NC2CC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C)c(C)c4C)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])c(C)cc1NC1CCC(OCC(=O)N2CCN(c3ccccc3)CC2)CC1.Cc1ccc(C[C@@H]2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is HRDANEIXNAKVMM-HBMBNRAFSA-N. The full InChI is InChI=1S/C28H38N4O4.C26H31F3N2O2.C26H34N4O4.C23H28N4O4/c1-19-5-11-27(22(4)21(19)3)30-13-15-31(16-14-30)28(33)18-36-25-9-6-23(7-10-25)29-24-8-12-26(32(34)35)20(2)17-24;1-19-7-8-21(17-24(19)26(27,28)29)15-20-9-10-23(16-20)33-18-25(32)31-13-11-30(12-14-31)22-5-3-2-4-6-22;1-19-17-25(30(32)33)20(2)16-24(19)27-21-8-10-23(11-9-21)34-18-26(31)29-14-12-28(13-15-29)22-6-4-3-5-7-22;1-17-13-18(7-8-22(17)27(29)30)24-19-14-21(15-19)31-16-23(28)26-11-9-25(10-12-26)20-5-3-2-4-6-20/h5,8,11-12,17,23,25,29H,6-7,9-10,13-16,18H2,1-4H3;2-8,17,20,23H,9-16,18H2,1H3;3-7,16-17,21,23,27H,8-15,18H2,1-2H3;2-8,13,19,21,24H,9-12,14-16H2,1H3/t;20-,23?;;/m.0../s1.
What are the key properties of 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 1846.26 g/mol, XLogP of 17.52, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethyl-4-nitroanilino)cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[3-(3-methyl-4-nitroanilino)cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(2,3,4-trimethylphenyl)piperazin-1-yl]ethanone;2-[(3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158563094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).