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

C43H43F3N4O6 — CID 155295924

IUPAC1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(O)C1
InChIInChI=1S/C43H43F3N4O6/c1-24-27(10-11-28-19-38(55-3)30(18-36(28)43(44,45)46)22-50-15-13-31(51)23-50)6-4-7-32(24)33-8-5-9-34(25(33)2)41-48-37-17-26(16-35(40(47)52)39(37)56-41)20-49-14-12-29(21-49)42(53)54/h4-11,16-19,29,31,51H,12-15,20-23H2,1-3H3,(H2,47,52)(H,53,54)/b11-10+
InChIKeyVCDBPSAUSRDTNE-ZHACJKMWSA-N
MW768.83 g/mol
LogP7.55
Rot. Bonds11

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

1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155295924) has the molecular formula C43H43F3N4O6 and a molecular weight of 768.83 g/mol. Its IUPAC name is 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155295924
Molecular FormulaC43H43F3N4O6
Molecular Weight768.83 g/mol
Exact Mass768.31
IUPAC Name1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(O)C1
InChIInChI=1S/C43H43F3N4O6/c1-24-27(10-11-28-19-38(55-3)30(18-36(28)43(44,45)46)22-50-15-13-31(51)23-50)6-4-7-32(24)33-8-5-9-34(25(33)2)41-48-37-17-26(16-35(40(47)52)39(37)56-41)20-49-14-12-29(21-49)42(53)54/h4-11,16-19,29,31,51H,12-15,20-23H2,1-3H3,(H2,47,52)(H,53,54)/b11-10+
InChIKeyVCDBPSAUSRDTNE-ZHACJKMWSA-N
XLogP7.55
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.83
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid
CID 70681687
1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
CID 70681688
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid
CID 70690096
2-[Methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
CID 70692256
2-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
CID 70692257
3-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
CID 70694327
1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid
CID 70694328
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
CID 70696411
2-[4-Propylamino-5-[5-(4-fluorophenyl)benzoxazol-2-yl]phenyl]-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid
CID 10196332
2-(5-(5-(3,4-Difluorophenyl)benzo[d]oxazol-2-yl)-2-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 21884371
2-(3-(5-(3,5-Difluorophenyl)benzo[d]oxazol-2-yl)-4-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 21884395

Frequently Asked Questions

What is the IUPAC name of 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 155295924) is 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(O)C1.
What is the InChIKey of 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VCDBPSAUSRDTNE-ZHACJKMWSA-N. The full InChI is InChI=1S/C43H43F3N4O6/c1-24-27(10-11-28-19-38(55-3)30(18-36(28)43(44,45)46)22-50-15-13-31(51)23-50)6-4-7-32(24)33-8-5-9-34(25(33)2)41-48-37-17-26(16-35(40(47)52)39(37)56-41)20-49-14-12-29(21-49)42(53)54/h4-11,16-19,29,31,51H,12-15,20-23H2,1-3H3,(H2,47,52)(H,53,54)/b11-10+.
What are the key properties of 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 768.83 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155295924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).