[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate

C40H39F10NO6 — CID 45254201

About [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate (PubChem CID 45254201) has the molecular formula C40H39F10NO6 and a molecular weight of 819.73 g/mol. Its IUPAC name is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate
• PubChem CID: 45254201
• Molecular Formula: C40H39F10NO6
• Molecular Weight: 819.73 g/mol
• Exact Mass: 819.26
• IUPAC Name: [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate
• SMILES: COc1ccc(OC(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C)NCc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)c(F)cc2OC)c(OC(C)C)c1
• InChI: InChI=1S/C40H39F10NO6/c1-20(2)30-17-31(34(54-7)18-32(30)41)29-10-8-25(38(42,43)44)14-24(29)19-51-22(5)36(23-12-26(39(45,46)47)15-27(13-23)40(48,49)50)57-37(52)56-33-11-9-28(53-6)16-35(33)55-21(3)4/h8-18,20-22,36,51H,19H2,1-7H3/t22-,36-/m0/s1
• InChIKey: BHLCZYKWULHHKQ-YMLFONJDSA-N
• XLogP: 11.91
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.73
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate?

The IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate (CID 45254201) is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate.

What is the SMILES notation for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate?

The canonical SMILES for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate is COc1ccc(OC(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C)NCc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)c(F)cc2OC)c(OC(C)C)c1.

What is the InChIKey of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate?

The InChIKey is BHLCZYKWULHHKQ-YMLFONJDSA-N. The full InChI is InChI=1S/C40H39F10NO6/c1-20(2)30-17-31(34(54-7)18-32(30)41)29-10-8-25(38(42,43)44)14-24(29)19-51-22(5)36(23-12-26(39(45,46)47)15-27(13-23)40(48,49)50)57-37(52)56-33-11-9-28(53-6)16-35(33)55-21(3)4/h8-18,20-22,36,51H,19H2,1-7H3/t22-,36-/m0/s1.

What are the key properties of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate?

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate has a molecular weight of 819.73 g/mol, XLogP of 11.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (4-methoxy-2-propan-2-yloxyphenyl) carbonate is sourced from PubChem (CID 45254201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).