N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide

C22H18F6N2O3 — CID 10116214

IUPACN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1onc(-c2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H18F6N2O3/c1-12(2)18(31)29-19-16(17(30-33-19)14-6-4-3-5-7-14)13-8-10-15(11-9-13)20(32,21(23,24)25)22(26,27)28/h3-12,32H,1-2H3,(H,29,31)
InChIKeyHQGPIDJZILURJN-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.92
Rot. Bonds5

About N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide

N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide (PubChem CID 10116214) has the molecular formula C22H18F6N2O3 and a molecular weight of 472.39 g/mol. Its IUPAC name is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide
PubChem CID10116214
Molecular FormulaC22H18F6N2O3
Molecular Weight472.39 g/mol
Exact Mass472.12
IUPAC NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1onc(-c2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H18F6N2O3/c1-12(2)18(31)29-19-16(17(30-33-19)14-6-4-3-5-7-14)13-8-10-15(11-9-13)20(32,21(23,24)25)22(26,27)28/h3-12,32H,1-2H3,(H,29,31)
InChIKeyHQGPIDJZILURJN-UHFFFAOYSA-N
XLogP5.92
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide (CID 10116214) is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1onc(-c2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide?
The InChIKey is HQGPIDJZILURJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3/c1-12(2)18(31)29-19-16(17(30-33-19)14-6-4-3-5-7-14)13-8-10-15(11-9-13)20(32,21(23,24)25)22(26,27)28/h3-12,32H,1-2H3,(H,29,31).
What are the key properties of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide?
N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide has a molecular weight of 472.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenyl-1,2-oxazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 10116214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).