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

C22H18F6N2O3 — CID 10140171

IUPACN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide
SMILESCc1onc(NC(=O)CCc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H18F6N2O3/c1-13-18(19(30-33-13)29-17(31)12-7-14-5-3-2-4-6-14)15-8-10-16(11-9-15)20(32,21(23,24)25)22(26,27)28/h2-6,8-11,32H,7,12H2,1H3,(H,29,30,31)
InChIKeyLBZNDLGQBYKQHS-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.53
Rot. Bonds6

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

N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide (PubChem CID 10140171) 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]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide
PubChem CID10140171
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]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide
SMILESCc1onc(NC(=O)CCc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H18F6N2O3/c1-13-18(19(30-33-13)29-17(31)12-7-14-5-3-2-4-6-14)15-8-10-16(11-9-15)20(32,21(23,24)25)22(26,27)28/h2-6,8-11,32H,7,12H2,1H3,(H,29,30,31)
InChIKeyLBZNDLGQBYKQHS-UHFFFAOYSA-N
XLogP5.53
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.53
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]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide (CID 10140171) is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide is Cc1onc(NC(=O)CCc2ccccc2)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]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide?
The InChIKey is LBZNDLGQBYKQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3/c1-13-18(19(30-33-13)29-17(31)12-7-14-5-3-2-4-6-14)15-8-10-16(11-9-15)20(32,21(23,24)25)22(26,27)28/h2-6,8-11,32H,7,12H2,1H3,(H,29,30,31).
What are the key properties of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide?
N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide has a molecular weight of 472.39 g/mol, XLogP of 5.53, 6 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]-5-methyl-1,2-oxazol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 10140171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).