2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate

C33H34ClF6N3O4 — CID 146361532

About 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate

2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate (PubChem CID 146361532) has the molecular formula C33H34ClF6N3O4 and a molecular weight of 686.09 g/mol. Its IUPAC name is 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 146361532
• Molecular Formula: C33H34ClF6N3O4
• Molecular Weight: 686.09 g/mol
• Exact Mass: 685.21
• IUPAC Name: 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate
• SMILES: CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(CNCCOC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C33H34ClF6N3O4/c1-3-24-20-42(30(44)26-11-10-23(18-27(26)34)32(35,36)37)14-15-43(24)28-12-9-21(25-7-5-6-8-29(25)46-4-2)17-22(28)19-41-13-16-47-31(45)33(38,39)40/h5-12,17-18,24,41H,3-4,13-16,19-20H2,1-2H3/t24-/m1/s1
• InChIKey: XMVNNNBXILLHHB-XMMPIXPASA-N
• XLogP: 7.36
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.09
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate (CID 146361532) is 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate is CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(CNCCOC(=O)C(F)(F)F)c1.

What is the InChIKey of 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate?

The InChIKey is XMVNNNBXILLHHB-XMMPIXPASA-N. The full InChI is InChI=1S/C33H34ClF6N3O4/c1-3-24-20-42(30(44)26-11-10-23(18-27(26)34)32(35,36)37)14-15-43(24)28-12-9-21(25-7-5-6-8-29(25)46-4-2)17-22(28)19-41-13-16-47-31(45)33(38,39)40/h5-12,17-18,24,41H,3-4,13-16,19-20H2,1-2H3/t24-/m1/s1.

What are the key properties of 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate?

2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 686.09 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 146361532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).