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

C34H30F3N3O5S — CID 58979480

IUPAC3-[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
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
InChIInChI=1S/C34H30F3N3O5S/c1-20-30(46-33(39-20)24-8-12-26(13-9-24)34(35,36)37)31(43)38-19-25-18-27(14-10-22(25)11-15-29(41)42)44-17-16-28-21(2)45-32(40-28)23-6-4-3-5-7-23/h3-10,12-14,18H,11,15-17,19H2,1-2H3,(H,38,43)(H,41,42)
InChIKeyFDYVDOJTMWBOPB-UHFFFAOYSA-N
MW649.69 g/mol
LogP7.67
Rot. Bonds12

About 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

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 (PubChem CID 58979480) has the molecular formula C34H30F3N3O5S and a molecular weight of 649.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID58979480
Molecular FormulaC34H30F3N3O5S
Molecular Weight649.69 g/mol
Exact Mass649.19
IUPAC Name3-[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
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
InChIInChI=1S/C34H30F3N3O5S/c1-20-30(46-33(39-20)24-8-12-26(13-9-24)34(35,36)37)31(43)38-19-25-18-27(14-10-22(25)11-15-29(41)42)44-17-16-28-21(2)45-32(40-28)23-6-4-3-5-7-23/h3-10,12-14,18H,11,15-17,19H2,1-2H3,(H,38,43)(H,41,42)
InChIKeyFDYVDOJTMWBOPB-UHFFFAOYSA-N
XLogP7.67
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[2-(methylaminomethyl)-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 142193850
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-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]propanoic acid
CID 58979181
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-[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-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
CID 58979141
3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid
CID 69233367
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid
CID 58979163
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-[(5-phenylpentanoylamino)methyl]phenyl]propanoic acid
CID 58978995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is FDYVDOJTMWBOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O5S/c1-20-30(46-33(39-20)24-8-12-26(13-9-24)34(35,36)37)31(43)38-19-25-18-27(14-10-22(25)11-15-29(41)42)44-17-16-28-21(2)45-32(40-28)23-6-4-3-5-7-23/h3-10,12-14,18H,11,15-17,19H2,1-2H3,(H,38,43)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 649.69 g/mol, XLogP of 7.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58979480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).