[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2,6-dimethoxyphenyl) carbonate;hydrochloride

C38H36ClF10NO6 — CID 171930060

About [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2,6-dimethoxyphenyl) carbonate;hydrochloride

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2,6-dimethoxyphenyl) carbonate;hydrochloride (PubChem CID 171930060) has the molecular formula C38H36ClF10NO6 and a molecular weight of 828.14 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] (2,6-dimethoxyphenyl) carbonate;hydrochloride.

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] (2,6-dimethoxyphenyl) carbonate;hydrochloride
• PubChem CID: 171930060
• Molecular Formula: C38H36ClF10NO6
• Molecular Weight: 828.14 g/mol
• Exact Mass: 827.21
• 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] (2,6-dimethoxyphenyl) carbonate;hydrochloride
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)Oc1c(OC)cccc1OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C38H35F10NO6.ClH/c1-19(2)27-16-28(32(53-6)17-29(27)39)26-11-10-23(36(40,41)42)14-22(26)18-49-20(3)33(21-12-24(37(43,44)45)15-25(13-21)38(46,47)48)54-35(50)55-34-30(51-4)8-7-9-31(34)52-5;/h7-17,19-20,33,49H,18H2,1-6H3;1H/t20-,33-;/m0./s1
• InChIKey: ZPMJYABEGUYRLM-OWJMRZQASA-N
• XLogP: 11.56
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.14
LogP ≤ 5	11.56
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] (2,6-dimethoxyphenyl) carbonate;hydrochloride?

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] (2,6-dimethoxyphenyl) carbonate;hydrochloride (CID 171930060) is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2,6-dimethoxyphenyl) carbonate;hydrochloride.

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] (2,6-dimethoxyphenyl) carbonate;hydrochloride?

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] (2,6-dimethoxyphenyl) carbonate;hydrochloride is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)Oc1c(OC)cccc1OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.

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] (2,6-dimethoxyphenyl) carbonate;hydrochloride?

The InChIKey is ZPMJYABEGUYRLM-OWJMRZQASA-N. The full InChI is InChI=1S/C38H35F10NO6.ClH/c1-19(2)27-16-28(32(53-6)17-29(27)39)26-11-10-23(36(40,41)42)14-22(26)18-49-20(3)33(21-12-24(37(43,44)45)15-25(13-21)38(46,47)48)54-35(50)55-34-30(51-4)8-7-9-31(34)52-5;/h7-17,19-20,33,49H,18H2,1-6H3;1H/t20-,33-;/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] (2,6-dimethoxyphenyl) carbonate;hydrochloride?

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2,6-dimethoxyphenyl) carbonate;hydrochloride has a molecular weight of 828.14 g/mol, XLogP of 11.56, 12 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] (2,6-dimethoxyphenyl) carbonate;hydrochloride is sourced from PubChem (CID 171930060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).