1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone

C18H20F3NO3 — CID 168800756

IUPAC1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone
SMILESCC(=O)C1CC[C@@H](C(=O)N2OCC[C@@H]2c2cc(F)cc(F)c2)[C@@H](F)C1
InChIInChI=1S/C18H20F3NO3/c1-10(23)11-2-3-15(16(21)8-11)18(24)22-17(4-5-25-22)12-6-13(19)9-14(20)7-12/h6-7,9,11,15-17H,2-5,8H2,1H3/t11?,15-,16+,17-/m1/s1
InChIKeyGMAPLBOTLADWIJ-ASKOLZSESA-N
MW355.36 g/mol
LogP3.51
Rot. Bonds3

About 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone

1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone (PubChem CID 168800756) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone
PubChem CID168800756
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone
SMILESCC(=O)C1CC[C@@H](C(=O)N2OCC[C@@H]2c2cc(F)cc(F)c2)[C@@H](F)C1
InChIInChI=1S/C18H20F3NO3/c1-10(23)11-2-3-15(16(21)8-11)18(24)22-17(4-5-25-22)12-6-13(19)9-14(20)7-12/h6-7,9,11,15-17H,2-5,8H2,1H3/t11?,15-,16+,17-/m1/s1
InChIKeyGMAPLBOTLADWIJ-ASKOLZSESA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone (CID 168800756) is 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone is CC(=O)C1CC[C@@H](C(=O)N2OCC[C@@H]2c2cc(F)cc(F)c2)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone?
The InChIKey is GMAPLBOTLADWIJ-ASKOLZSESA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-10(23)11-2-3-15(16(21)8-11)18(24)22-17(4-5-25-22)12-6-13(19)9-14(20)7-12/h6-7,9,11,15-17H,2-5,8H2,1H3/t11?,15-,16+,17-/m1/s1.
What are the key properties of 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone?
1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone has a molecular weight of 355.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone is sourced from PubChem (CID 168800756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).