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

C24H18ClF4NO3 — CID 24947444

IUPAC(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](COCc2ccc(F)cc2)[C@H](c2cccc(C(F)(F)F)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClF4NO3/c25-18-6-10-20(11-7-18)30-22(16-2-1-3-17(12-16)24(27,28)29)21(33-23(30)31)14-32-13-15-4-8-19(26)9-5-15/h1-12,21-22H,13-14H2/t21-,22-/m0/s1
InChIKeyQDZFFMIILNVTBD-VXKWHMMOSA-N
MW479.86 g/mol
LogP6.78
Rot. Bonds6

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

(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 24947444) has the molecular formula C24H18ClF4NO3 and a molecular weight of 479.86 g/mol. Its IUPAC name is (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID24947444
Molecular FormulaC24H18ClF4NO3
Molecular Weight479.86 g/mol
Exact Mass479.09
IUPAC Name(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](COCc2ccc(F)cc2)[C@H](c2cccc(C(F)(F)F)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClF4NO3/c25-18-6-10-20(11-7-18)30-22(16-2-1-3-17(12-16)24(27,28)29)21(33-23(30)31)14-32-13-15-4-8-19(26)9-5-15/h1-12,21-22H,13-14H2/t21-,22-/m0/s1
InChIKeyQDZFFMIILNVTBD-VXKWHMMOSA-N
XLogP6.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24948569
(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
(4S,5R)-3-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59485828
(4S,5R)-5-acetyl-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;1-chloro-4-(4-iodophenoxy)benzene;(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-5-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 159049826
(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
CID 59485929
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698
(3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361627
(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine
CID 141210074
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
5-[2-(4-chlorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 69171990

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 24947444) is (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](COCc2ccc(F)cc2)[C@H](c2cccc(C(F)(F)F)c2)N1c1ccc(Cl)cc1.
What is the InChIKey of (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is QDZFFMIILNVTBD-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H18ClF4NO3/c25-18-6-10-20(11-7-18)30-22(16-2-1-3-17(12-16)24(27,28)29)21(33-23(30)31)14-32-13-15-4-8-19(26)9-5-15/h1-12,21-22H,13-14H2/t21-,22-/m0/s1.
What are the key properties of (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 479.86 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24947444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).