1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C22H20F3NO5S — CID 149071004

IUPAC1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)Cc3cccc(C(F)(F)F)c3)c(C)o2)c1
InChIInChI=1S/C22H20F3NO5S/c1-14-20(26-21(31-14)16-6-4-8-19(11-16)30-2)13-32(28,29)12-18(27)10-15-5-3-7-17(9-15)22(23,24)25/h3-9,11H,10,12-13H2,1-2H3
InChIKeyQNUDVNBYDGMAKR-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.40
Rot. Bonds8

About 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 149071004) has the molecular formula C22H20F3NO5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID149071004
Molecular FormulaC22H20F3NO5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)Cc3cccc(C(F)(F)F)c3)c(C)o2)c1
InChIInChI=1S/C22H20F3NO5S/c1-14-20(26-21(31-14)16-6-4-8-19(11-16)30-2)13-32(28,29)12-18(27)10-15-5-3-7-17(9-15)22(23,24)25/h3-9,11H,10,12-13H2,1-2H3
InChIKeyQNUDVNBYDGMAKR-UHFFFAOYSA-N
XLogP4.40
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20860717
1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 147995538
1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 6622245
N-(4-fluoro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860754
ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
CID 20860736
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 20860779
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
N-[3-[butyl(ethyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3240512
N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 46255303
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158354315
N-(2,6-difluorophenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356245

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 149071004) is 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Cc3cccc(C(F)(F)F)c3)c(C)o2)c1.
What is the InChIKey of 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is QNUDVNBYDGMAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S/c1-14-20(26-21(31-14)16-6-4-8-19(11-16)30-2)13-32(28,29)12-18(27)10-15-5-3-7-17(9-15)22(23,24)25/h3-9,11H,10,12-13H2,1-2H3.
What are the key properties of 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 467.47 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 149071004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).