2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid

C23H20F3N3O4 — CID 143069363

IUPAC2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1cnc2cccc(OC(C)(C)C(=O)O)c21
InChIInChI=1S/C23H20F3N3O4/c1-13-18(32-20(28-13)14-7-9-15(10-8-14)23(24,25)26)11-29-12-27-16-5-4-6-17(19(16)29)33-22(2,3)21(30)31/h4-10,12H,11H2,1-3H3,(H,30,31)
InChIKeyPYQUYKRHMASPCH-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.31
Rot. Bonds6

About 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid

2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid (PubChem CID 143069363) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid
PubChem CID143069363
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1cnc2cccc(OC(C)(C)C(=O)O)c21
InChIInChI=1S/C23H20F3N3O4/c1-13-18(32-20(28-13)14-7-9-15(10-8-14)23(24,25)26)11-29-12-27-16-5-4-6-17(19(16)29)33-22(2,3)21(30)31/h4-10,12H,11H2,1-3H3,(H,30,31)
InChIKeyPYQUYKRHMASPCH-UHFFFAOYSA-N
XLogP5.31
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 174698840
5-[[3-(chloromethyl)phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 69172323
3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 143563930
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 10188927
2-[2-methyl-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-2,3-dihydroindol-5-yl]propan-2-ol
CID 158353091
2-[3-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]acetic acid
CID 58626626
[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 21300962
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate
CID 69473230
5-methyl-4-(2-naphthalen-1-yloxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 151600448
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate
CID 87798368

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid?
The IUPAC name of 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid (CID 143069363) is 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid?
The canonical SMILES for 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1cnc2cccc(OC(C)(C)C(=O)O)c21.
What is the InChIKey of 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid?
The InChIKey is PYQUYKRHMASPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-13-18(32-20(28-13)14-7-9-15(10-8-14)23(24,25)26)11-29-12-27-16-5-4-6-17(19(16)29)33-22(2,3)21(30)31/h4-10,12H,11H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid?
2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid has a molecular weight of 459.42 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid is sourced from PubChem (CID 143069363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).