3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide

C22H19F3N2O4 — CID 45223433

IUPAC3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C22H19F3N2O4/c1-12-20(13(2)31-27-12)21(28)26-11-18-10-16-8-15(6-7-19(16)29-18)14-4-3-5-17(9-14)30-22(23,24)25/h3-9,18H,10-11H2,1-2H3,(H,26,28)
InChIKeyQNDUMUDXVPCUSU-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.59
Rot. Bonds5

About 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 45223433) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID45223433
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C22H19F3N2O4/c1-12-20(13(2)31-27-12)21(28)26-11-18-10-16-8-15(6-7-19(16)29-18)14-4-3-5-17(9-14)30-22(23,24)25/h3-9,18H,10-11H2,1-2H3,(H,26,28)
InChIKeyQNDUMUDXVPCUSU-UHFFFAOYSA-N
XLogP4.59
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 45221376
N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45234959
2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45218019
1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide
CID 42349122
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 56854792
4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 42370111
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45170812
N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45165839
2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92760110
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 91778429
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
CID 42381976
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 39236485

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 45223433) is 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1.
What is the InChIKey of 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is QNDUMUDXVPCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-12-20(13(2)31-27-12)21(28)26-11-18-10-16-8-15(6-7-19(16)29-18)14-4-3-5-17(9-14)30-22(23,24)25/h3-9,18H,10-11H2,1-2H3,(H,26,28).
What are the key properties of 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 45223433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).