[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H22FN3O3S — CID 142664810

IUPAC[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCCN1C(=O)OC[C@H](Sc1nc(CF)ccc1C#N)c1ccccc1
InChIInChI=1S/C21H22FN3O3S/c1-21(2)25(10-11-28-21)20(26)27-14-18(15-6-4-3-5-7-15)29-19-16(13-23)8-9-17(12-22)24-19/h3-9,18H,10-12,14H2,1-2H3/t18-/m0/s1
InChIKeyHFOOBWUIUTWIRN-SFHVURJKSA-N
MW415.49 g/mol
LogP4.46
Rot. Bonds6

About [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate

[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 142664810) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID142664810
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCCN1C(=O)OC[C@H](Sc1nc(CF)ccc1C#N)c1ccccc1
InChIInChI=1S/C21H22FN3O3S/c1-21(2)25(10-11-28-21)20(26)27-14-18(15-6-4-3-5-7-15)29-19-16(13-23)8-9-17(12-22)24-19/h3-9,18H,10-12,14H2,1-2H3/t18-/m0/s1
InChIKeyHFOOBWUIUTWIRN-SFHVURJKSA-N
XLogP4.46
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 142664810) is [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OCCN1C(=O)OC[C@H](Sc1nc(CF)ccc1C#N)c1ccccc1.
What is the InChIKey of [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HFOOBWUIUTWIRN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-21(2)25(10-11-28-21)20(26)27-14-18(15-6-4-3-5-7-15)29-19-16(13-23)8-9-17(12-22)24-19/h3-9,18H,10-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142664810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).