(4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C17H16F3N3O2 — CID 155386754

IUPAC(4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1Cc1cncc(-c2ccc(F)c(C(C)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O2/c1-10-9-25-16(24)23(10)8-12-6-21-7-15(22-12)11-3-4-14(18)13(5-11)17(2,19)20/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyVBCKDJVPJWAAMI-JTQLQIEISA-N
MW351.33 g/mol
LogP3.74
Rot. Bonds4

About (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 155386754) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID155386754
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name(4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1Cc1cncc(-c2ccc(F)c(C(C)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O2/c1-10-9-25-16(24)23(10)8-12-6-21-7-15(22-12)11-3-4-14(18)13(5-11)17(2,19)20/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyVBCKDJVPJWAAMI-JTQLQIEISA-N
XLogP3.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-((6-(3,4-difluorophenyl)pyridin-3-yl)methyl)-5-methyloxazolidin-2-one
CID 44591796
(R)-3-((5-(3,4-difluorophenyl)pyridin-2-yl)methyl)-5-methyloxazolidin-2-one
CID 44591797
6-[[6-[3-(1,1-Difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 155386750
3-[[6-[3-(Difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-1,3-oxazolidin-2-one
CID 155386751
6-[[6-[3-(Difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one
CID 155386759
6-[[6-[3-(Difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 155386761
3-[[6-[3-(Difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-1,3-oxazinan-2-one
CID 155386768
3-[[6-[3-(1,1-Difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-1,3-oxazinan-2-one
CID 155386772
6-[[6-[3-(1,1-Difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one
CID 155386773
(5S)-3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386774
(4R)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 155386776
(5R)-3-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386777

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 155386754) is (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1Cc1cncc(-c2ccc(F)c(C(C)(F)F)c2)n1.
What is the InChIKey of (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is VBCKDJVPJWAAMI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-10-9-25-16(24)23(10)8-12-6-21-7-15(22-12)11-3-4-14(18)13(5-11)17(2,19)20/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 351.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 155386754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).