5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole

C19H19F3N2O2S — CID 68985606

IUPAC5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2c(C(F)(F)F)ccnc2OCc2ccccc2)=NO1
InChIInChI=1S/C19H19F3N2O2S/c1-18(2)10-16(24-26-18)27-12-14-15(19(20,21)22)8-9-23-17(14)25-11-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
InChIKeyAIRMVFYCOLUVQD-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.43
Rot. Bonds5

About 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole

5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole (PubChem CID 68985606) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole
PubChem CID68985606
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2c(C(F)(F)F)ccnc2OCc2ccccc2)=NO1
InChIInChI=1S/C19H19F3N2O2S/c1-18(2)10-16(24-26-18)27-12-14-15(19(20,21)22)8-9-23-17(14)25-11-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
InChIKeyAIRMVFYCOLUVQD-UHFFFAOYSA-N
XLogP5.43
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole (CID 68985606) is 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole is CC1(C)CC(SCc2c(C(F)(F)F)ccnc2OCc2ccccc2)=NO1.
What is the InChIKey of 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole?
The InChIKey is AIRMVFYCOLUVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-18(2)10-16(24-26-18)27-12-14-15(19(20,21)22)8-9-23-17(14)25-11-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole has a molecular weight of 396.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[2-phenylmethoxy-4-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-4H-1,2-oxazole is sourced from PubChem (CID 68985606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).