3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide

C22H24F2N2O2 — CID 162488116

IUPAC3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide
SMILESCC(C)(C)[C@H](C1=N[C@@H](Cc2ccccc2)CO1)c1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C22H24F2N2O2/c1-22(2,3)18(15-9-10-16(23)17(19(15)24)20(25)27)21-26-14(12-28-21)11-13-7-5-4-6-8-13/h4-10,14,18H,11-12H2,1-3H3,(H2,25,27)/t14-,18-/m0/s1
InChIKeyGTWSCYPPGBMNJA-KSSFIOAISA-N
MW386.44 g/mol
LogP4.23
Rot. Bonds5

About 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide

3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide (PubChem CID 162488116) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide
PubChem CID162488116
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide
SMILESCC(C)(C)[C@H](C1=N[C@@H](Cc2ccccc2)CO1)c1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C22H24F2N2O2/c1-22(2,3)18(15-9-10-16(23)17(19(15)24)20(25)27)21-26-14(12-28-21)11-13-7-5-4-6-8-13/h4-10,14,18H,11-12H2,1-3H3,(H2,25,27)/t14-,18-/m0/s1
InChIKeyGTWSCYPPGBMNJA-KSSFIOAISA-N
XLogP4.23
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide?
The IUPAC name of 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide (CID 162488116) is 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide?
The canonical SMILES for 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide is CC(C)(C)[C@H](C1=N[C@@H](Cc2ccccc2)CO1)c1ccc(F)c(C(N)=O)c1F.
What is the InChIKey of 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide?
The InChIKey is GTWSCYPPGBMNJA-KSSFIOAISA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-22(2,3)18(15-9-10-16(23)17(19(15)24)20(25)27)21-26-14(12-28-21)11-13-7-5-4-6-8-13/h4-10,14,18H,11-12H2,1-3H3,(H2,25,27)/t14-,18-/m0/s1.
What are the key properties of 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide?
3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide has a molecular weight of 386.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-2,6-difluorobenzamide is sourced from PubChem (CID 162488116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).