[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone

C20H21F3N4O4S — CID 155250725

IUPAC[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1cnc(N2CC[C@@H](C(=O)N3OCCC3c3cc(F)cc(F)c3)[C@@H](F)C2)nc1
InChIInChI=1S/C20H21F3N4O4S/c1-32(29,30)15-9-24-20(25-10-15)26-4-2-16(17(23)11-26)19(28)27-18(3-5-31-27)12-6-13(21)8-14(22)7-12/h6-10,16-18H,2-5,11H2,1H3/t16-,17+,18?/m1/s1
InChIKeyJYMIBUPZLUEDAQ-DVKDBIPTSA-N
MW470.47 g/mol
LogP2.23
Rot. Bonds4

About [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone

[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 155250725) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID155250725
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC Name[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1cnc(N2CC[C@@H](C(=O)N3OCCC3c3cc(F)cc(F)c3)[C@@H](F)C2)nc1
InChIInChI=1S/C20H21F3N4O4S/c1-32(29,30)15-9-24-20(25-10-15)26-4-2-16(17(23)11-26)19(28)27-18(3-5-31-27)12-6-13(21)8-14(22)7-12/h6-10,16-18H,2-5,11H2,1H3/t16-,17+,18?/m1/s1
InChIKeyJYMIBUPZLUEDAQ-DVKDBIPTSA-N
XLogP2.23
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3S,4R)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 155250730
6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 142613664
[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3S,4S)-3-fluoropiperidin-4-yl]methanone
CID 155250745
2-[(3S,4S)-3-fluoro-4-[(3S)-3-(6-methyl-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-methylpyrimidine-4-carboxamide
CID 168839029
2-[(3S,4S)-4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 162376243
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-(1-ethylpiperidin-4-yl)methanone
CID 155250733
tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 155668576
2-[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxamide
CID 154697985
6-[4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 151520551
tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 168839024
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
CID 153367028
1-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 129188882

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone (CID 155250725) is [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone is CS(=O)(=O)c1cnc(N2CC[C@@H](C(=O)N3OCCC3c3cc(F)cc(F)c3)[C@@H](F)C2)nc1.
What is the InChIKey of [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is JYMIBUPZLUEDAQ-DVKDBIPTSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-32(29,30)15-9-24-20(25-10-15)26-4-2-16(17(23)11-26)19(28)27-18(3-5-31-27)12-6-13(21)8-14(22)7-12/h6-10,16-18H,2-5,11H2,1H3/t16-,17+,18?/m1/s1.
What are the key properties of [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone?
[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 470.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3R,4S)-3-fluoro-1-(5-methylsulfonylpyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 155250725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).