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

C42H42F3N3O5 — CID 155308566

IUPAC(3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](O)C6)ccc5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C42H42F3N3O5/c1-25-28(11-12-29-20-39(52-3)31(19-36(29)42(43,44)45)23-48-16-14-30(22-48)41(50)51)6-4-7-33(25)34-8-5-9-35(26(34)2)40-46-37-18-27(10-13-38(37)53-40)21-47-17-15-32(49)24-47/h4-13,18-20,30,32,49H,14-17,21-24H2,1-3H3,(H,50,51)/b12-11+/t30-,32-/m1/s1
InChIKeyZVBRZUPGCFGZGO-FMYHSWKPSA-N
MW725.81 g/mol
LogP8.45
Rot. Bonds10

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

(3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155308566) has the molecular formula C42H42F3N3O5 and a molecular weight of 725.81 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155308566
Molecular FormulaC42H42F3N3O5
Molecular Weight725.81 g/mol
Exact Mass725.31
IUPAC Name(3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](O)C6)ccc5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C42H42F3N3O5/c1-25-28(11-12-29-20-39(52-3)31(19-36(29)42(43,44)45)23-48-16-14-30(22-48)41(50)51)6-4-7-33(25)34-8-5-9-35(26(34)2)40-46-37-18-27(10-13-38(37)53-40)21-47-17-15-32(49)24-47/h4-13,18-20,30,32,49H,14-17,21-24H2,1-3H3,(H,50,51)/b12-11+/t30-,32-/m1/s1
InChIKeyZVBRZUPGCFGZGO-FMYHSWKPSA-N
XLogP8.45
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.81
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 129138000
CID 129138000
CID 130233229
CID 130233229
CID 70681687
CID 70681687
CID 70681688
CID 70681688
CID 70685935
CID 70685935
CID 70685939
CID 70685939
CID 70690096
CID 70690096
CID 70692256
CID 70692256
CID 70692257
CID 70692257
CID 70694325
CID 70694325
CID 70694327
CID 70694327
CID 70694328
CID 70694328

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 155308566) is (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](O)C6)ccc5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZVBRZUPGCFGZGO-FMYHSWKPSA-N. The full InChI is InChI=1S/C42H42F3N3O5/c1-25-28(11-12-29-20-39(52-3)31(19-36(29)42(43,44)45)23-48-16-14-30(22-48)41(50)51)6-4-7-33(25)34-8-5-9-35(26(34)2)40-46-37-18-27(10-13-38(37)53-40)21-47-17-15-32(49)24-47/h4-13,18-20,30,32,49H,14-17,21-24H2,1-3H3,(H,50,51)/b12-11+/t30-,32-/m1/s1.
What are the key properties of (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 725.81 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[(E)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155308566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).