(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one

C19H13ClF7NO2 — CID 59135125

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C19H13ClF7NO2/c1-9-16(10-5-11(18(22,23)24)7-12(6-10)19(25,26)27)30-17(29)28(9)8-13-14(20)3-2-4-15(13)21/h2-7,9,16H,8H2,1H3/t9-,16-/m0/s1
InChIKeyVYWNKGLSDPVOLW-FVMDXXJSSA-N
MW455.76 g/mol
LogP6.60
Rot. Bonds3

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59135125) has the molecular formula C19H13ClF7NO2 and a molecular weight of 455.76 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID59135125
Molecular FormulaC19H13ClF7NO2
Molecular Weight455.76 g/mol
Exact Mass455.05
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C19H13ClF7NO2/c1-9-16(10-5-11(18(22,23)24)7-12(6-10)19(25,26)27)30-17(29)28(9)8-13-14(20)3-2-4-15(13)21/h2-7,9,16H,8H2,1H3/t9-,16-/m0/s1
InChIKeyVYWNKGLSDPVOLW-FVMDXXJSSA-N
XLogP6.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(2-Chloro-6-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5,5-diphenyl-1,3-oxazolidin-2-one
CID 44529569
3-[(2,4-Dichlorophenyl)methyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 137632177
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164628258
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 89522516
US9611232, Example 32
CID 90134544
US11141410, Example 21
CID 129273649
(+)-(2S,3S,4S,5S)-N-(tert-butoxycarbonyl)-3-[3,5-bis-(trifluoromethyl)-phenylmethoxy]-4,5-dimethyl-2-phenyl-pyrrolidine
CID 139056863
benzyl (2R,3S)-4-methylene-2-(m-tolyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453108
tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 162413288
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 162413445
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2'-chloro-4-cyclopropyl-5'-isopropylbiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11527223
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-3'-isopropenyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11578027

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one (CID 59135125) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is VYWNKGLSDPVOLW-FVMDXXJSSA-N. The full InChI is InChI=1S/C19H13ClF7NO2/c1-9-16(10-5-11(18(22,23)24)7-12(6-10)19(25,26)27)30-17(29)28(9)8-13-14(20)3-2-4-15(13)21/h2-7,9,16H,8H2,1H3/t9-,16-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 455.76 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).