2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide

C15H25F3N2O5S — CID 91346770

IUPAC2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide
SMILESCC(C)(CO)c1cc(NC(=O)C(C)(C)S(O)(O)CCCC(F)(F)F)no1
InChIInChI=1S/C15H25F3N2O5S/c1-13(2,9-21)10-8-11(20-25-10)19-12(22)14(3,4)26(23,24)7-5-6-15(16,17)18/h8,21,23-24H,5-7,9H2,1-4H3,(H,19,20,22)
InChIKeyZSKAEUCDNWVRMV-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.75
Rot. Bonds8

About 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide

2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide (PubChem CID 91346770) has the molecular formula C15H25F3N2O5S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide
PubChem CID91346770
Molecular FormulaC15H25F3N2O5S
Molecular Weight402.44 g/mol
Exact Mass402.14
IUPAC Name2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide
SMILESCC(C)(CO)c1cc(NC(=O)C(C)(C)S(O)(O)CCCC(F)(F)F)no1
InChIInChI=1S/C15H25F3N2O5S/c1-13(2,9-21)10-8-11(20-25-10)19-12(22)14(3,4)26(23,24)7-5-6-15(16,17)18/h8,21,23-24H,5-7,9H2,1-4H3,(H,19,20,22)
InChIKeyZSKAEUCDNWVRMV-UHFFFAOYSA-N
XLogP3.75
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide?
The IUPAC name of 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide (CID 91346770) is 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide is CC(C)(CO)c1cc(NC(=O)C(C)(C)S(O)(O)CCCC(F)(F)F)no1.
What is the InChIKey of 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide?
The InChIKey is ZSKAEUCDNWVRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O5S/c1-13(2,9-21)10-8-11(20-25-10)19-12(22)14(3,4)26(23,24)7-5-6-15(16,17)18/h8,21,23-24H,5-7,9H2,1-4H3,(H,19,20,22).
What are the key properties of 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide?
2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide has a molecular weight of 402.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dihydroxy(4,4,4-trifluorobutyl)-λ4-sulfanyl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 91346770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).