2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide

C23H19F6N3O5 — CID 87873252

IUPAC2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C23H19F6N3O5/c24-22(25,26)15-3-1-2-14(10-15)8-9-30-21(34)18-12-36-20(32-18)11-31-19(33)13-35-16-4-6-17(7-5-16)37-23(27,28)29/h1-7,10,12H,8-9,11,13H2,(H,30,34)(H,31,33)
InChIKeyITEUDMYCUVTNOY-UHFFFAOYSA-N
MW531.41 g/mol
LogP4.26
Rot. Bonds10

About 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide

2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 87873252) has the molecular formula C23H19F6N3O5 and a molecular weight of 531.41 g/mol. Its IUPAC name is 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID87873252
Molecular FormulaC23H19F6N3O5
Molecular Weight531.41 g/mol
Exact Mass531.12
IUPAC Name2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C23H19F6N3O5/c24-22(25,26)15-3-1-2-14(10-15)8-9-30-21(34)18-12-36-20(32-18)11-31-19(33)13-35-16-4-6-17(7-5-16)37-23(27,28)29/h1-7,10,12H,8-9,11,13H2,(H,30,34)(H,31,33)
InChIKeyITEUDMYCUVTNOY-UHFFFAOYSA-N
XLogP4.26
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methylphenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 11554446
2-(2-aminoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424318
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
N-[[4-(4-hexylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 154332595
5-(2-phenylethyl)-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 173062314
N-prop-2-enyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42245332
2-[[[(1R)-1-phenylethyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158089
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
N-(2-methoxyethyl)-2-[[1-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46149284
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156329
N-[(2-amino-3-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 56711693

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide (CID 87873252) is 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide is O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccc(C(F)(F)F)c2)co1.
What is the InChIKey of 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ITEUDMYCUVTNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O5/c24-22(25,26)15-3-1-2-14(10-15)8-9-30-21(34)18-12-36-20(32-18)11-31-19(33)13-35-16-4-6-17(7-5-16)37-23(27,28)29/h1-7,10,12H,8-9,11,13H2,(H,30,34)(H,31,33).
What are the key properties of 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 531.41 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 87873252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).