2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone

C54H59ClF12N6O12 — CID 158136214

About 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone

2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone (PubChem CID 158136214) has the molecular formula C54H59ClF12N6O12 and a molecular weight of 1247.52 g/mol. Its IUPAC name is 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
• PubChem CID: 158136214
• Molecular Formula: C54H59ClF12N6O12
• Molecular Weight: 1247.52 g/mol
• Exact Mass: 1246.37
• IUPAC Name: 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
• SMILES: O=C(CCl)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C27H29F6N3O6.C14H15ClF3NO3.C13H15F3N2O3/c28-26(29,30)23-15-18(3-10-24(23)36(38)39)34-17-1-4-19(5-2-17)40-16-25(37)35-13-11-21(12-14-35)41-20-6-8-22(9-7-20)42-27(31,32)33;15-9-13(20)19-7-5-11(6-8-19)21-10-1-3-12(4-2-10)22-14(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/h3,6-10,15,17,19,21,34H,1-2,4-5,11-14,16H2;1-4,11H,5-9H2;3,6-8,10,17,19H,1-2,4-5H2
• InChIKey: FTJMKTMLPYCITO-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 217.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.52
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone (CID 158136214) is 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone is O=C(CCl)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Oc2ccc(OC(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-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone?

The InChIKey is FTJMKTMLPYCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O6.C14H15ClF3NO3.C13H15F3N2O3/c28-26(29,30)23-15-18(3-10-24(23)36(38)39)34-17-1-4-19(5-2-17)40-16-25(37)35-13-11-21(12-14-35)41-20-6-8-22(9-7-20)42-27(31,32)33;15-9-13(20)19-7-5-11(6-8-19)21-10-1-3-12(4-2-10)22-14(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/h3,6-10,15,17,19,21,34H,1-2,4-5,11-14,16H2;1-4,11H,5-9H2;3,6-8,10,17,19H,1-2,4-5H2.

What are the key properties of 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone?

2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone has a molecular weight of 1247.52 g/mol, XLogP of 12.84, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 158136214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).