4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine

C₅₈H₆₀Cl₄F₆N₂O₆ — CID 159983714

About 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine

4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine (PubChem CID 159983714) has the molecular formula C₅₈H₆₀Cl₄F₆N₂O₆ and a molecular weight of 1136.93 g/mol. Its IUPAC name is 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine
• PubChem CID: 159983714
• Molecular Formula: C₅₈H₆₀Cl₄F₆N₂O₆
• Molecular Weight: 1136.93 g/mol
• Exact Mass: 1134.31
• IUPAC Name: 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine
• SMILES: CC(C)OC(Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F.COC1(C(F)(F)F)OC1Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H32Cl2F3NO3.C28H28Cl2F3NO3/c1-20(2)39-28(29(37)30(33,34)35)18-21-4-14-26(15-5-21)38-17-16-36(3)19-27(22-6-10-24(31)11-7-22)23-8-12-25(32)13-9-23;1-34(18-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21)15-16-36-24-13-3-19(4-14-24)17-26-27(35-2,37-26)28(31,32)33/h4-15,20,27-28H,16-19H2,1-3H3;3-14,25-26H,15-18H2,1-2H3
• InChIKey: OGBHTCBCNRDXGU-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 73.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.93
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine?

The IUPAC name of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine (CID 159983714) is 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine.

What is the SMILES notation for 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine?

The canonical SMILES for 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine is CC(C)OC(Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F.COC1(C(F)(F)F)OC1Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine?

The InChIKey is OGBHTCBCNRDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3NO3.C28H28Cl2F3NO3/c1-20(2)39-28(29(37)30(33,34)35)18-21-4-14-26(15-5-21)38-17-16-36(3)19-27(22-6-10-24(31)11-7-22)23-8-12-25(32)13-9-23;1-34(18-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21)15-16-36-24-13-3-19(4-14-24)17-26-27(35-2,37-26)28(31,32)33/h4-15,20,27-28H,16-19H2,1-3H3;3-14,25-26H,15-18H2,1-2H3.

What are the key properties of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine?

4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine has a molecular weight of 1136.93 g/mol, XLogP of 14.59, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine is sourced from PubChem (CID 159983714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159983714 — identifiers, structure, computed properties (public domain)

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