methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate

C31H29F9N2O5 — CID 59459276

About methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate

methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate (PubChem CID 59459276) has the molecular formula C31H29F9N2O5 and a molecular weight of 680.56 g/mol. Its IUPAC name is methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate
• PubChem CID: 59459276
• Molecular Formula: C31H29F9N2O5
• Molecular Weight: 680.56 g/mol
• Exact Mass: 680.19
• IUPAC Name: methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate
• SMILES: COC(=O)CCCCOc1ccc(C[C@@](NC(=O)NCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1
• InChI: InChI=1S/C31H29F9N2O5/c1-45-26(43)4-2-3-13-46-24-11-5-19(6-12-24)17-29(20-7-9-22(32)10-8-20,42-28(44)41-18-30(36,37)38)21-14-23(33)16-25(15-21)47-31(39,40)27(34)35/h5-12,14-16,27H,2-4,13,17-18H2,1H3,(H2,41,42,44)/t29-/m1/s1
• InChIKey: GLRXBEYNNAJPOZ-GDLZYMKVSA-N
• XLogP: 7.27
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.56
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate?

The IUPAC name of methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate (CID 59459276) is methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate.

What is the SMILES notation for methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate?

The canonical SMILES for methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate is COC(=O)CCCCOc1ccc(C[C@@](NC(=O)NCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.

What is the InChIKey of methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate?

The InChIKey is GLRXBEYNNAJPOZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29F9N2O5/c1-45-26(43)4-2-3-13-46-24-11-5-19(6-12-24)17-29(20-7-9-22(32)10-8-20,42-28(44)41-18-30(36,37)38)21-14-23(33)16-25(15-21)47-31(39,40)27(34)35/h5-12,14-16,27H,2-4,13,17-18H2,1H3,(H2,41,42,44)/t29-/m1/s1.

What are the key properties of methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate?

methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate has a molecular weight of 680.56 g/mol, XLogP of 7.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenoxy]pentanoate is sourced from PubChem (CID 59459276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).