3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one

C21H32F3NO6S — CID 58042569

IUPAC3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
SMILESCC(C)(COC1CCCCO1)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)on1
InChIInChI=1S/C21H32F3NO6S/c1-19(2,14-30-18-8-5-6-10-29-18)16-12-15(31-25-16)13-17(26)20(3,4)32(27,28)11-7-9-21(22,23)24/h12,18H,5-11,13-14H2,1-4H3
InChIKeyFOTVNODZOMHXFN-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.14
Rot. Bonds11

About 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one (PubChem CID 58042569) has the molecular formula C21H32F3NO6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
PubChem CID58042569
Molecular FormulaC21H32F3NO6S
Molecular Weight483.55 g/mol
Exact Mass483.19
IUPAC Name3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
SMILESCC(C)(COC1CCCCO1)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)on1
InChIInChI=1S/C21H32F3NO6S/c1-19(2,14-30-18-8-5-6-10-29-18)16-12-15(31-25-16)13-17(26)20(3,4)32(27,28)11-7-9-21(22,23)24/h12,18H,5-11,13-14H2,1-4H3
InChIKeyFOTVNODZOMHXFN-UHFFFAOYSA-N
XLogP4.14
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one with MolForge

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Related Compounds

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58042675
3-[(4-methoxycyclohexyl)methylsulfonyl]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58042615
3-[cyclopentyl(methyl)amino]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297266
1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one
CID 58042627
3-methyl-3-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297313
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methylamino]butan-2-one
CID 58297237
3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58042616
3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042661
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 71244440
1-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-2-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]ethanone
CID 147106092
1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
CID 58042586
3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
The IUPAC name of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one (CID 58042569) is 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
The canonical SMILES for 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one is CC(C)(COC1CCCCO1)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)on1.
What is the InChIKey of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
The InChIKey is FOTVNODZOMHXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO6S/c1-19(2,14-30-18-8-5-6-10-29-18)16-12-15(31-25-16)13-17(26)20(3,4)32(27,28)11-7-9-21(22,23)24/h12,18H,5-11,13-14H2,1-4H3.
What are the key properties of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one has a molecular weight of 483.55 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one is sourced from PubChem (CID 58042569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).