methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate

C27H32ClF3N2O4 — CID 98408651

About methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate

methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate (PubChem CID 98408651) has the molecular formula C27H32ClF3N2O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate
• PubChem CID: 98408651
• Molecular Formula: C27H32ClF3N2O4
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.20
• IUPAC Name: methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H32ClF3N2O4/c1-36-26(35)5-3-2-4-25(34)33-16-14-32(15-17-33)18-24(21-8-12-23(28)13-9-21)37-19-20-6-10-22(11-7-20)27(29,30)31/h6-13,24H,2-5,14-19H2,1H3/t24-/m1/s1
• InChIKey: WJKMQVCMDUYNGD-XMMPIXPASA-N
• XLogP: 5.49
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate?

The IUPAC name of methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate (CID 98408651) is methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate?

The canonical SMILES for methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate?

The InChIKey is WJKMQVCMDUYNGD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32ClF3N2O4/c1-36-26(35)5-3-2-4-25(34)33-16-14-32(15-17-33)18-24(21-8-12-23(28)13-9-21)37-19-20-6-10-22(11-7-20)27(29,30)31/h6-13,24H,2-5,14-19H2,1H3/t24-/m1/s1.

What are the key properties of methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate?

methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate has a molecular weight of 541.01 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 98408651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).