(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C43H41F6N3O5 — CID 155308634

IUPAC(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C(F)(F)F)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C43H41F6N3O5/c1-24-27(10-11-28-19-38(56-3)30(18-35(28)42(44,45)46)22-52-15-13-31(53)23-52)6-4-7-32(24)33-8-5-9-34(25(33)2)40-50-37-17-26(16-36(39(37)57-40)43(47,48)49)20-51-14-12-29(21-51)41(54)55/h4-11,16-19,29,31,53H,12-15,20-23H2,1-3H3,(H,54,55)/b11-10+/t29-,31-/m1/s1
InChIKeyFOKYBRDFZWOFCP-JAALXQPISA-N
MW793.81 g/mol
LogP9.47
Rot. Bonds10

About (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155308634) has the molecular formula C43H41F6N3O5 and a molecular weight of 793.81 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155308634
Molecular FormulaC43H41F6N3O5
Molecular Weight793.81 g/mol
Exact Mass793.30
IUPAC Name(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C(F)(F)F)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C43H41F6N3O5/c1-24-27(10-11-28-19-38(56-3)30(18-35(28)42(44,45)46)22-52-15-13-31(53)23-52)6-4-7-32(24)33-8-5-9-34(25(33)2)40-50-37-17-26(16-36(39(37)57-40)43(47,48)49)20-51-14-12-29(21-51)41(54)55/h4-11,16-19,29,31,53H,12-15,20-23H2,1-3H3,(H,54,55)/b11-10+/t29-,31-/m1/s1
InChIKeyFOKYBRDFZWOFCP-JAALXQPISA-N
XLogP9.47
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.81
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 155308634) is (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C(F)(F)F)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FOKYBRDFZWOFCP-JAALXQPISA-N. The full InChI is InChI=1S/C43H41F6N3O5/c1-24-27(10-11-28-19-38(56-3)30(18-35(28)42(44,45)46)22-52-15-13-31(53)23-52)6-4-7-32(24)33-8-5-9-34(25(33)2)40-50-37-17-26(16-36(39(37)57-40)43(47,48)49)20-51-14-12-29(21-51)41(54)55/h4-11,16-19,29,31,53H,12-15,20-23H2,1-3H3,(H,54,55)/b11-10+/t29-,31-/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 793.81 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155308634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).