N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide

C14H19F3N2O5S — CID 89392971

IUPACN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide
SMILESC=C(C(=O)Nc1cc(C(C)(C)CO)on1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C14H19F3N2O5S/c1-9(25(22,23)6-4-5-14(15,16)17)12(21)18-11-7-10(24-19-11)13(2,3)8-20/h7,20H,1,4-6,8H2,2-3H3,(H,18,19,21)
InChIKeyHDMBXASBVVPGKA-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.15
Rot. Bonds8

About N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide

N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide (PubChem CID 89392971) has the molecular formula C14H19F3N2O5S and a molecular weight of 384.38 g/mol. Its IUPAC name is N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide
PubChem CID89392971
Molecular FormulaC14H19F3N2O5S
Molecular Weight384.38 g/mol
Exact Mass384.10
IUPAC NameN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide
SMILESC=C(C(=O)Nc1cc(C(C)(C)CO)on1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C14H19F3N2O5S/c1-9(25(22,23)6-4-5-14(15,16)17)12(21)18-11-7-10(24-19-11)13(2,3)8-20/h7,20H,1,4-6,8H2,2-3H3,(H,18,19,21)
InChIKeyHDMBXASBVVPGKA-UHFFFAOYSA-N
XLogP2.15
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide?
The IUPAC name of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide (CID 89392971) is N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide.
What is the SMILES notation for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide?
The canonical SMILES for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide is C=C(C(=O)Nc1cc(C(C)(C)CO)on1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide?
The InChIKey is HDMBXASBVVPGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O5S/c1-9(25(22,23)6-4-5-14(15,16)17)12(21)18-11-7-10(24-19-11)13(2,3)8-20/h7,20H,1,4-6,8H2,2-3H3,(H,18,19,21).
What are the key properties of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide?
N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide has a molecular weight of 384.38 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-(4,4,4-trifluorobutylsulfonyl)prop-2-enamide is sourced from PubChem (CID 89392971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).