1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

C58H75Cl3F6N6O4 — CID 157437561

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 157437561) has the molecular formula C58H75Cl3F6N6O4 and a molecular weight of 1140.62 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
• PubChem CID: 157437561
• Molecular Formula: C58H75Cl3F6N6O4
• Molecular Weight: 1140.62 g/mol
• Exact Mass: 1138.48
• IUPAC Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
• SMILES: CC(C)(C)c1ccc(N2CCN(C(=O)CCl)CC2)cc1.CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1.OC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H37ClF3N3O2.C16H23ClN2O.C13H15ClF3NO/c1-28(2,3)20-4-9-23(10-5-20)35-14-16-36(17-15-35)27(37)19-38-24-11-6-21(7-12-24)34-22-8-13-26(30)25(18-22)29(31,32)33;1-16(2,3)13-4-6-14(7-5-13)18-8-10-19(11-9-18)15(20)12-17;14-12-6-3-9(7-11(12)13(15,16)17)18-8-1-4-10(19)5-2-8/h4-5,8-10,13,18,21,24,34H,6-7,11-12,14-17,19H2,1-3H3;4-7H,8-12H2,1-3H3;3,6-8,10,18-19H,1-2,4-5H2
• InChIKey: BRHBFYVLSABEFT-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 100.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.62
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 157437561) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is CC(C)(C)c1ccc(N2CCN(C(=O)CCl)CC2)cc1.CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1.OC1CCC(Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The InChIKey is BRHBFYVLSABEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClF3N3O2.C16H23ClN2O.C13H15ClF3NO/c1-28(2,3)20-4-9-23(10-5-20)35-14-16-36(17-15-35)27(37)19-38-24-11-6-21(7-12-24)34-22-8-13-26(30)25(18-22)29(31,32)33;1-16(2,3)13-4-6-14(7-5-13)18-8-10-19(11-9-18)15(20)12-17;14-12-6-3-9(7-11(12)13(15,16)17)18-8-1-4-10(19)5-2-8/h4-5,8-10,13,18,21,24,34H,6-7,11-12,14-17,19H2,1-3H3;4-7H,8-12H2,1-3H3;3,6-8,10,18-19H,1-2,4-5H2.

What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol has a molecular weight of 1140.62 g/mol, XLogP of 13.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 157437561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).