methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate

C27H25F6NO4 — CID 59458880

About methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate

methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate (PubChem CID 59458880) has the molecular formula C27H25F6NO4 and a molecular weight of 541.49 g/mol. Its IUPAC name is methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate
• PubChem CID: 59458880
• Molecular Formula: C27H25F6NO4
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.17
• IUPAC Name: methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C[C@](N)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(OC(C)C)c2)cc1
• InChI: InChI=1S/C27H25F6NO4/c1-15(2)37-23-12-18(8-9-22(23)29)26(34,14-16-4-6-17(7-5-16)24(35)36-3)19-10-20(28)13-21(11-19)38-27(32,33)25(30)31/h4-13,15,25H,14,34H2,1-3H3/t26-/m1/s1
• InChIKey: SCEVRSWCCUWOIS-AREMUKBSSA-N
• XLogP: 6.22
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate?

The IUPAC name of methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate (CID 59458880) is methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate is COC(=O)c1ccc(C[C@](N)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(OC(C)C)c2)cc1.

What is the InChIKey of methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate?

The InChIKey is SCEVRSWCCUWOIS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25F6NO4/c1-15(2)37-23-12-18(8-9-22(23)29)26(34,14-16-4-6-17(7-5-16)24(35)36-3)19-10-20(28)13-21(11-19)38-27(32,33)25(30)31/h4-13,15,25H,14,34H2,1-3H3/t26-/m1/s1.

What are the key properties of methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate?

methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate has a molecular weight of 541.49 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate is sourced from PubChem (CID 59458880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).