2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

C33H38ClF3N4O5 — CID 123461121

About 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 123461121) has the molecular formula C33H38ClF3N4O5 and a molecular weight of 663.14 g/mol. Its IUPAC name is 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
• PubChem CID: 123461121
• Molecular Formula: C33H38ClF3N4O5
• Molecular Weight: 663.14 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
• SMILES: Cc1ccc(COc2ccc(N3CCN(C(=O)CCl)CC3)cc2)cc1.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C20H23ClN2O2.C13H15F3N2O3/c1-16-2-4-17(5-3-16)15-25-19-8-6-18(7-9-19)22-10-12-23(13-11-22)20(24)14-21;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8/h2-9H,10-15H2,1H3;3,6-8,10,17,19H,1-2,4-5H2
• InChIKey: IZVJRKQRDGBHGE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 108.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.14
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The IUPAC name of 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 123461121) is 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

What is the SMILES notation for 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The canonical SMILES for 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is Cc1ccc(COc2ccc(N3CCN(C(=O)CCl)CC3)cc2)cc1.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The InChIKey is IZVJRKQRDGBHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2.C13H15F3N2O3/c1-16-2-4-17(5-3-16)15-25-19-8-6-18(7-9-19)22-10-12-23(13-11-22)20(24)14-21;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8/h2-9H,10-15H2,1H3;3,6-8,10,17,19H,1-2,4-5H2.

What are the key properties of 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol has a molecular weight of 663.14 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 123461121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).