3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C31H26F6N2O5 — CID 58979299

IUPAC3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H26F6N2O5/c1-18-26(39-29(44-18)21-5-3-2-4-6-21)11-12-43-24-9-7-20(8-10-27(40)41)25(16-24)28(42)38-17-19-13-22(30(32,33)34)15-23(14-19)31(35,36)37/h2-7,9,13-16H,8,10-12,17H2,1H3,(H,38,42)(H,40,41)
InChIKeyAEIYRYSHRCAXOC-UHFFFAOYSA-N
MW620.55 g/mol
LogP7.26
Rot. Bonds11

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979299) has the molecular formula C31H26F6N2O5 and a molecular weight of 620.55 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID58979299
Molecular FormulaC31H26F6N2O5
Molecular Weight620.55 g/mol
Exact Mass620.17
IUPAC Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H26F6N2O5/c1-18-26(39-29(44-18)21-5-3-2-4-6-21)11-12-43-24-9-7-20(8-10-27(40)41)25(16-24)28(42)38-17-19-13-22(30(32,33)34)15-23(14-19)31(35,36)37/h2-7,9,13-16H,8,10-12,17H2,1H3,(H,38,42)(H,40,41)
InChIKeyAEIYRYSHRCAXOC-UHFFFAOYSA-N
XLogP7.26
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979022
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid
CID 58978970
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid
CID 58979081
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]propanoic acid
CID 58979480
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]propanoic acid
CID 58979181
3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979399
3-[2-(methylaminomethyl)-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 142193850
3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10282849
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 142193726
3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 91165466
3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 59759488

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979299) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is AEIYRYSHRCAXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N2O5/c1-18-26(39-29(44-18)21-5-3-2-4-6-21)11-12-43-24-9-7-20(8-10-27(40)41)25(16-24)28(42)38-17-19-13-22(30(32,33)34)15-23(14-19)31(35,36)37/h2-7,9,13-16H,8,10-12,17H2,1H3,(H,38,42)(H,40,41).
What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 620.55 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).