(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one

C14H11F4NO3 — CID 129249018

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C14H11F4NO3/c1-3-11(20)19-7(2)12(22-13(19)21)8-4-9(14(16,17)18)6-10(15)5-8/h3-7,12H,1H2,2H3/t7-,12-/m0/s1
InChIKeyFMHCSEDVMDHVTM-MADCSZMMSA-N
MW317.24 g/mol
LogP3.44
Rot. Bonds2

About (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one (PubChem CID 129249018) has the molecular formula C14H11F4NO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
PubChem CID129249018
Molecular FormulaC14H11F4NO3
Molecular Weight317.24 g/mol
Exact Mass317.07
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C14H11F4NO3/c1-3-11(20)19-7(2)12(22-13(19)21)8-4-9(14(16,17)18)6-10(15)5-8/h3-7,12H,1H2,2H3/t7-,12-/m0/s1
InChIKeyFMHCSEDVMDHVTM-MADCSZMMSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 10944289
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
CID 118797938
(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 129248990
(4S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691968
4-methyl-2-oxo-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxylic acid
CID 129249014
(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 155059165
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59135161
5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273464
(4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58604035
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905
(4R,5R)-3-but-2-enoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 91169232
[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate
CID 145448221

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one (CID 129249018) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one is C=CC(=O)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The InChIKey is FMHCSEDVMDHVTM-MADCSZMMSA-N. The full InChI is InChI=1S/C14H11F4NO3/c1-3-11(20)19-7(2)12(22-13(19)21)8-4-9(14(16,17)18)6-10(15)5-8/h3-7,12H,1H2,2H3/t7-,12-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one has a molecular weight of 317.24 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 129249018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).