[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C43H37F3NO4P — CID 139038738

IUPAC[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C43H37F3NO4P/c1-50-42(43(44,45)46,36-26-14-5-15-27-36)41(48)51-40(35-24-12-4-13-25-35)39(34-22-10-3-11-23-34)47(32-33-20-8-2-9-21-33)52(49,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-31,39-40H,32H2,1H3/t39-,40+,42-/m1/s1
InChIKeyWUJRUEHVCPWFPN-JOVQOBAQSA-N
MW719.74 g/mol
LogP9.55
Rot. Bonds13

About [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139038738) has the molecular formula C43H37F3NO4P and a molecular weight of 719.74 g/mol. Its IUPAC name is [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139038738
Molecular FormulaC43H37F3NO4P
Molecular Weight719.74 g/mol
Exact Mass719.24
IUPAC Name[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C43H37F3NO4P/c1-50-42(43(44,45)46,36-26-14-5-15-27-36)41(48)51-40(35-24-12-4-13-25-35)39(34-22-10-3-11-23-34)47(32-33-20-8-2-9-21-33)52(49,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-31,39-40H,32H2,1H3/t39-,40+,42-/m1/s1
InChIKeyWUJRUEHVCPWFPN-JOVQOBAQSA-N
XLogP9.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.74
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139038738) is [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is WUJRUEHVCPWFPN-JOVQOBAQSA-N. The full InChI is InChI=1S/C43H37F3NO4P/c1-50-42(43(44,45)46,36-26-14-5-15-27-36)41(48)51-40(35-24-12-4-13-25-35)39(34-22-10-3-11-23-34)47(32-33-20-8-2-9-21-33)52(49,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-31,39-40H,32H2,1H3/t39-,40+,42-/m1/s1.
What are the key properties of [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 719.74 g/mol, XLogP of 9.55, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139038738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).