(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C28H18F9NO2S — CID 11505351

IUPAC(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-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)N1Cc1cc(C(F)(F)F)ccc1-c1cc2ccccc2s1
InChIInChI=1S/C28H18F9NO2S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)40-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)41-23/h2-12,14,24H,13H2,1H3/t14-,24-/m0/s1
InChIKeyJIKRSBDYRIGEFL-BSEYFRJRSA-N
MW603.51 g/mol
LogP9.71
Rot. Bonds4

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

(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11505351) has the molecular formula C28H18F9NO2S and a molecular weight of 603.51 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11505351
Molecular FormulaC28H18F9NO2S
Molecular Weight603.51 g/mol
Exact Mass603.09
IUPAC Name(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-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)N1Cc1cc(C(F)(F)F)ccc1-c1cc2ccccc2s1
InChIInChI=1S/C28H18F9NO2S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)40-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)41-23/h2-12,14,24H,13H2,1H3/t14-,24-/m0/s1
InChIKeyJIKRSBDYRIGEFL-BSEYFRJRSA-N
XLogP9.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525461
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 89522402
US11141410, Example 68
CID 129273409
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxy-5-methyl-3-thienyl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11592422
(4S,5R)-3-[[2-(1,1-dioxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58604023
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-oxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 58604030
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dioxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135140
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-oxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59135244
3-[[2-(1-Benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 72987390
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87121426
(4S,5R)-5-[2,3-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87750905
(4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 88951037

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 11505351) is (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-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)N1Cc1cc(C(F)(F)F)ccc1-c1cc2ccccc2s1.
What is the InChIKey of (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is JIKRSBDYRIGEFL-BSEYFRJRSA-N. The full InChI is InChI=1S/C28H18F9NO2S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)40-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)41-23/h2-12,14,24H,13H2,1H3/t14-,24-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 603.51 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11505351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).