(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C22H21F4NO4 — CID 24948569

IUPAC(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](COC2CCCCO2)[C@H](c2cccc(F)c2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F4NO4/c23-16-5-3-4-14(12-16)20-18(13-30-19-6-1-2-11-29-19)31-21(28)27(20)17-9-7-15(8-10-17)22(24,25)26/h3-5,7-10,12,18-20H,1-2,6,11,13H2/t18-,19?,20-/m0/s1
InChIKeyACLACZSWXLOVDQ-WMEOFMBSSA-N
MW439.41 g/mol
LogP5.45
Rot. Bonds5

About (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 24948569) has the molecular formula C22H21F4NO4 and a molecular weight of 439.41 g/mol. Its IUPAC name is (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID24948569
Molecular FormulaC22H21F4NO4
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Name(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](COC2CCCCO2)[C@H](c2cccc(F)c2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F4NO4/c23-16-5-3-4-14(12-16)20-18(13-30-19-6-1-2-11-29-19)31-21(28)27(20)17-9-7-15(8-10-17)22(24,25)26/h3-5,7-10,12,18-20H,1-2,6,11,13H2/t18-,19?,20-/m0/s1
InChIKeyACLACZSWXLOVDQ-WMEOFMBSSA-N
XLogP5.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 21187678
(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24947444
(4-methylphenyl) 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 20668665
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
CID 59485929
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
(4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 57055185
(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
benzyl N-[(3S,4S,5R)-4-hydroxy-5-[[(2S)-oxan-2-yl]oxymethyl]-2-oxooxolan-3-yl]carbamate
CID 102355002
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59486017

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 24948569) is (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](COC2CCCCO2)[C@H](c2cccc(F)c2)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is ACLACZSWXLOVDQ-WMEOFMBSSA-N. The full InChI is InChI=1S/C22H21F4NO4/c23-16-5-3-4-14(12-16)20-18(13-30-19-6-1-2-11-29-19)31-21(28)27(20)17-9-7-15(8-10-17)22(24,25)26/h3-5,7-10,12,18-20H,1-2,6,11,13H2/t18-,19?,20-/m0/s1.
What are the key properties of (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 439.41 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24948569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).