2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

C54H61ClF12N8O8 — CID 160666971

IUPAC2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N4O4.C14H16ClF3N2O.C13H15F3N2O3/c28-26(29,30)17-1-3-18(4-2-17)34-20-11-13-36(14-12-20)25(38)16-41-22-8-5-19(6-9-22)35-21-7-10-24(37(39)40)23(15-21)27(31,32)33;15-9-13(21)20-7-5-12(6-8-20)19-11-3-1-10(2-4-11)14(16,17)18;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8/h1-4,7,10,15,19-20,22,34-35H,5-6,8-9,11-14,16H2;1-4,12,19H,5-9H2;3,6-8,10,17,19H,1-2,4-5H2
InChIKeyRMKWDVBHZYGXQH-UHFFFAOYSA-N
MW1213.56 g/mol
LogP13.15
Rot. Bonds14

About 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (PubChem CID 160666971) has the molecular formula C54H61ClF12N8O8 and a molecular weight of 1213.56 g/mol. Its IUPAC name is 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
PubChem CID160666971
Molecular FormulaC54H61ClF12N8O8
Molecular Weight1213.56 g/mol
Exact Mass1212.41
IUPAC Name2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N4O4.C14H16ClF3N2O.C13H15F3N2O3/c28-26(29,30)17-1-3-18(4-2-17)34-20-11-13-36(14-12-20)25(38)16-41-22-8-5-19(6-9-22)35-21-7-10-24(37(39)40)23(15-21)27(31,32)33;15-9-13(21)20-7-5-12(6-8-20)19-11-3-1-10(2-4-11)14(16,17)18;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8/h1-4,7,10,15,19-20,22,34-35H,5-6,8-9,11-14,16H2;1-4,12,19H,5-9H2;3,6-8,10,17,19H,1-2,4-5H2
InChIKeyRMKWDVBHZYGXQH-UHFFFAOYSA-N
XLogP13.15
TPSA204.48 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.56
LogP ≤ 513.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2,5-Dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194127
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone
CID 44194981
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone
CID 44195160
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 57383318
1-[trans-2,5-Dimethyl-4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-2-[trans-4-(4-nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-ethanone
CID 57383380
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 58118128
1-[4-(3-Methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118145
1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118244
N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 58118305
1-[4-(4-Isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118377
N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 58118413
2-[4-[3-(Fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone
CID 88559950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (CID 160666971) is 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is O=C(CCl)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The InChIKey is RMKWDVBHZYGXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O4.C14H16ClF3N2O.C13H15F3N2O3/c28-26(29,30)17-1-3-18(4-2-17)34-20-11-13-36(14-12-20)25(38)16-41-22-8-5-19(6-9-22)35-21-7-10-24(37(39)40)23(15-21)27(31,32)33;15-9-13(21)20-7-5-12(6-8-20)19-11-3-1-10(2-4-11)14(16,17)18;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8/h1-4,7,10,15,19-20,22,34-35H,5-6,8-9,11-14,16H2;1-4,12,19H,5-9H2;3,6-8,10,17,19H,1-2,4-5H2.
What are the key properties of 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone has a molecular weight of 1213.56 g/mol, XLogP of 13.15, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 160666971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).