methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate

C48H50F3N3O4 — CID 155308530

IUPACmethyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(CCCc2cc(C#N)c3oc(-c4cccc(-c5cccc(/C=C/c6cc(C)c(CN7CC[C@@H](O)C7)cc6C(F)(F)F)c5C)c4C)nc3c2)C1
InChIInChI=1S/C48H50F3N3O4/c1-29-21-35(43(48(49,50)51)25-38(29)27-54-20-19-39(55)28-54)18-17-34-12-7-14-40(30(34)2)41-15-8-16-42(31(41)3)46-53-44-24-33(23-37(26-52)45(44)58-46)11-5-9-32-10-6-13-36(22-32)47(56)57-4/h7-8,12,14-18,21,23-25,32,36,39,55H,5-6,9-11,13,19-20,22,27-28H2,1-4H3/b18-17+/t32?,36-,39-/m1/s1
InChIKeyBRBPPEFJAMPHGZ-RRHJLGDSSA-N
MW789.94 g/mol
LogP11.02
Rot. Bonds11

About methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate

methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate (PubChem CID 155308530) has the molecular formula C48H50F3N3O4 and a molecular weight of 789.94 g/mol. Its IUPAC name is methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate
PubChem CID155308530
Molecular FormulaC48H50F3N3O4
Molecular Weight789.94 g/mol
Exact Mass789.38
IUPAC Namemethyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(CCCc2cc(C#N)c3oc(-c4cccc(-c5cccc(/C=C/c6cc(C)c(CN7CC[C@@H](O)C7)cc6C(F)(F)F)c5C)c4C)nc3c2)C1
InChIInChI=1S/C48H50F3N3O4/c1-29-21-35(43(48(49,50)51)25-38(29)27-54-20-19-39(55)28-54)18-17-34-12-7-14-40(30(34)2)41-15-8-16-42(31(41)3)46-53-44-24-33(23-37(26-52)45(44)58-46)11-5-9-32-10-6-13-36(22-32)47(56)57-4/h7-8,12,14-18,21,23-25,32,36,39,55H,5-6,9-11,13,19-20,22,27-28H2,1-4H3/b18-17+/t32?,36-,39-/m1/s1
InChIKeyBRBPPEFJAMPHGZ-RRHJLGDSSA-N
XLogP11.02
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate (CID 155308530) is methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC(CCCc2cc(C#N)c3oc(-c4cccc(-c5cccc(/C=C/c6cc(C)c(CN7CC[C@@H](O)C7)cc6C(F)(F)F)c5C)c4C)nc3c2)C1.
What is the InChIKey of methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate?
The InChIKey is BRBPPEFJAMPHGZ-RRHJLGDSSA-N. The full InChI is InChI=1S/C48H50F3N3O4/c1-29-21-35(43(48(49,50)51)25-38(29)27-54-20-19-39(55)28-54)18-17-34-12-7-14-40(30(34)2)41-15-8-16-42(31(41)3)46-53-44-24-33(23-37(26-52)45(44)58-46)11-5-9-32-10-6-13-36(22-32)47(56)57-4/h7-8,12,14-18,21,23-25,32,36,39,55H,5-6,9-11,13,19-20,22,27-28H2,1-4H3/b18-17+/t32?,36-,39-/m1/s1.
What are the key properties of methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate?
methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate has a molecular weight of 789.94 g/mol, XLogP of 11.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-[3-[7-cyano-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]propyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155308530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).