2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

C22H22Cl2F2N2O3 — CID 86713183

IUPAC2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)O[C@H](c2ccc(-c3ccc(C4(F)COC4)nc3)cc2)[C@@H](CF)N1C(=O)C(Cl)Cl
InChIInChI=1S/C22H22Cl2F2N2O3/c1-21(2)28(20(29)19(23)24)16(9-25)18(31-21)14-5-3-13(4-6-14)15-7-8-17(27-10-15)22(26)11-30-12-22/h3-8,10,16,18-19H,9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyUNPPKJDHQQIXDY-SJLPKXTDSA-N
MW471.33 g/mol
LogP4.72
Rot. Bonds5

About 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (PubChem CID 86713183) has the molecular formula C22H22Cl2F2N2O3 and a molecular weight of 471.33 g/mol. Its IUPAC name is 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
PubChem CID86713183
Molecular FormulaC22H22Cl2F2N2O3
Molecular Weight471.33 g/mol
Exact Mass470.10
IUPAC Name2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)O[C@H](c2ccc(-c3ccc(C4(F)COC4)nc3)cc2)[C@@H](CF)N1C(=O)C(Cl)Cl
InChIInChI=1S/C22H22Cl2F2N2O3/c1-21(2)28(20(29)19(23)24)16(9-25)18(31-21)14-5-3-13(4-6-14)15-7-8-17(27-10-15)22(26)11-30-12-22/h3-8,10,16,18-19H,9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyUNPPKJDHQQIXDY-SJLPKXTDSA-N
XLogP4.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (CID 86713183) is 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is CC1(C)O[C@H](c2ccc(-c3ccc(C4(F)COC4)nc3)cc2)[C@@H](CF)N1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is UNPPKJDHQQIXDY-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O3/c1-21(2)28(20(29)19(23)24)16(9-25)18(31-21)14-5-3-13(4-6-14)15-7-8-17(27-10-15)22(26)11-30-12-22/h3-8,10,16,18-19H,9,11-12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 471.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 86713183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).