methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate

C33H24F9NO4 — CID 163520920

About methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate

methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate (PubChem CID 163520920) has the molecular formula C33H24F9NO4 and a molecular weight of 669.54 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate
• PubChem CID: 163520920
• Molecular Formula: C33H24F9NO4
• Molecular Weight: 669.54 g/mol
• Exact Mass: 669.16
• IUPAC Name: methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@](CNC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1
• InChI: InChI=1S/C33H24F9NO4/c1-46-29(45)20-7-10-22(11-8-20)31(17-19-5-3-2-4-6-19,23-14-24(34)16-25(15-23)47-33(41,42)30(36)37)18-43-28(44)21-9-12-27(35)26(13-21)32(38,39)40/h2-16,30H,17-18H2,1H3,(H,43,44)/t31-/m1/s1
• InChIKey: DKSLRWJBQDBTSB-WJOKGBTCSA-N
• XLogP: 7.97
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.54
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate (CID 163520920) is methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate is COC(=O)c1ccc([C@](CNC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.

What is the InChIKey of methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate?

The InChIKey is DKSLRWJBQDBTSB-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H24F9NO4/c1-46-29(45)20-7-10-22(11-8-20)31(17-19-5-3-2-4-6-19,23-14-24(34)16-25(15-23)47-33(41,42)30(36)37)18-43-28(44)21-9-12-27(35)26(13-21)32(38,39)40/h2-16,30H,17-18H2,1H3,(H,43,44)/t31-/m1/s1.

What are the key properties of methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate?

methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate has a molecular weight of 669.54 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate is sourced from PubChem (CID 163520920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).