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

C31H26F6N2O5 — CID 58979022

IUPAC3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H26F6N2O5/c1-18-26(39-29(44-18)20-5-3-2-4-6-20)11-12-43-25-9-7-19(8-10-27(40)41)22(15-25)17-38-28(42)21-13-23(30(32,33)34)16-24(14-21)31(35,36)37/h2-7,9,13-16H,8,10-12,17H2,1H3,(H,38,42)(H,40,41)
InChIKeyQLWFFNOFEPUYKL-UHFFFAOYSA-N
MW620.55 g/mol
LogP7.26
Rot. Bonds11

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

3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979022) has the molecular formula C31H26F6N2O5 and a molecular weight of 620.55 g/mol. Its IUPAC name is 3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID58979022
Molecular FormulaC31H26F6N2O5
Molecular Weight620.55 g/mol
Exact Mass620.17
IUPAC Name3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H26F6N2O5/c1-18-26(39-29(44-18)20-5-3-2-4-6-20)11-12-43-25-9-7-19(8-10-27(40)41)22(15-25)17-38-28(42)21-13-23(30(32,33)34)16-24(14-21)31(35,36)37/h2-7,9,13-16H,8,10-12,17H2,1H3,(H,38,42)(H,40,41)
InChIKeyQLWFFNOFEPUYKL-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

Analyze 3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979299
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-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 142193709
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-[2-(methylaminomethyl)-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 142193850
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
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-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
CID 58979024
3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58978965
3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 142193726
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid
CID 58979054

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-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)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979022) is 3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-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)benzoyl]amino]methyl]-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)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is QLWFFNOFEPUYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N2O5/c1-18-26(39-29(44-18)20-5-3-2-4-6-20)11-12-43-25-9-7-19(8-10-27(40)41)22(15-25)17-38-28(42)21-13-23(30(32,33)34)16-24(14-21)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)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-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)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).