N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide

C16H25F3N2O5S — CID 56603205

IUPACN-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
SMILESCOCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)no1
InChIInChI=1S/C16H25F3N2O5S/c1-14(2,10-25-5)11-9-12(21-26-11)20-13(22)15(3,4)27(23,24)8-6-7-16(17,18)19/h9H,6-8,10H2,1-5H3,(H,20,21,22)
InChIKeyZBIVKTJNCLKNIK-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.07
Rot. Bonds9

About N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide

N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide (PubChem CID 56603205) has the molecular formula C16H25F3N2O5S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
PubChem CID56603205
Molecular FormulaC16H25F3N2O5S
Molecular Weight414.45 g/mol
Exact Mass414.14
IUPAC NameN-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
SMILESCOCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)no1
InChIInChI=1S/C16H25F3N2O5S/c1-14(2,10-25-5)11-9-12(21-26-11)20-13(22)15(3,4)27(23,24)8-6-7-16(17,18)19/h9H,6-8,10H2,1-5H3,(H,20,21,22)
InChIKeyZBIVKTJNCLKNIK-UHFFFAOYSA-N
XLogP3.07
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The IUPAC name of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide (CID 56603205) is N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide.
What is the SMILES notation for N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The canonical SMILES for N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide is COCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)no1.
What is the InChIKey of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The InChIKey is ZBIVKTJNCLKNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O5S/c1-14(2,10-25-5)11-9-12(21-26-11)20-13(22)15(3,4)27(23,24)8-6-7-16(17,18)19/h9H,6-8,10H2,1-5H3,(H,20,21,22).
What are the key properties of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide has a molecular weight of 414.45 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide is sourced from PubChem (CID 56603205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).