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

C40H39F10NO4 — CID 45254397

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-tert-butylphenyl) carbonate

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2-tert-butylphenyl) carbonate (PubChem CID 45254397) has the molecular formula C40H39F10NO4 and a molecular weight of 787.74 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-tert-butylphenyl) 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] (2-tert-butylphenyl) carbonate
• PubChem CID: 45254397
• Molecular Formula: C40H39F10NO4
• Molecular Weight: 787.74 g/mol
• Exact Mass: 787.27
• 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-tert-butylphenyl) carbonate
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)Oc1ccccc1C(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C40H39F10NO4/c1-21(2)29-18-30(34(53-7)19-32(29)41)28-13-12-25(38(42,43)44)16-24(28)20-51-22(3)35(23-14-26(39(45,46)47)17-27(15-23)40(48,49)50)55-36(52)54-33-11-9-8-10-31(33)37(4,5)6/h8-19,21-22,35,51H,20H2,1-7H3/t22-,35-/m0/s1
• InChIKey: TVBGNACTEGMHIR-JBUCUFAESA-N
• XLogP: 12.41
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.74
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tert-butylphenyl) 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] (2-tert-butylphenyl) carbonate (CID 45254397) 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-tert-butylphenyl) 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] (2-tert-butylphenyl) 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] (2-tert-butylphenyl) carbonate is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)Oc1ccccc1C(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)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] (2-tert-butylphenyl) carbonate?

The InChIKey is TVBGNACTEGMHIR-JBUCUFAESA-N. The full InChI is InChI=1S/C40H39F10NO4/c1-21(2)29-18-30(34(53-7)19-32(29)41)28-13-12-25(38(42,43)44)16-24(28)20-51-22(3)35(23-14-26(39(45,46)47)17-27(15-23)40(48,49)50)55-36(52)54-33-11-9-8-10-31(33)37(4,5)6/h8-19,21-22,35,51H,20H2,1-7H3/t22-,35-/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-tert-butylphenyl) carbonate?

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propyl] (2-tert-butylphenyl) carbonate has a molecular weight of 787.74 g/mol, XLogP of 12.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-tert-butylphenyl) carbonate is sourced from PubChem (CID 45254397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).