(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C32H32F7NO5S — CID 57397759

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H32F7NO5S/c1-16(2)25-13-26(28(44-6)14-27(25)33)24-8-7-23(46(42,43)17(3)4)11-20(24)15-40-18(5)29(45-30(40)41)19-9-21(31(34,35)36)12-22(10-19)32(37,38)39/h7-14,16-18,29H,15H2,1-6H3/t18-,29-/m0/s1
InChIKeyQOHVFBFFWWHGNL-YRVHBCJASA-N
MW675.66 g/mol
LogP8.93
Rot. Bonds8

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 57397759) has the molecular formula C32H32F7NO5S and a molecular weight of 675.66 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID57397759
Molecular FormulaC32H32F7NO5S
Molecular Weight675.66 g/mol
Exact Mass675.19
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H32F7NO5S/c1-16(2)25-13-26(28(44-6)14-27(25)33)24-8-7-23(46(42,43)17(3)4)11-20(24)15-40-18(5)29(45-30(40)41)19-9-21(31(34,35)36)12-22(10-19)32(37,38)39/h7-14,16-18,29H,15H2,1-6H3/t18-,29-/m0/s1
InChIKeyQOHVFBFFWWHGNL-YRVHBCJASA-N
XLogP8.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 57397759) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is QOHVFBFFWWHGNL-YRVHBCJASA-N. The full InChI is InChI=1S/C32H32F7NO5S/c1-16(2)25-13-26(28(44-6)14-27(25)33)24-8-7-23(46(42,43)17(3)4)11-20(24)15-40-18(5)29(45-30(40)41)19-9-21(31(34,35)36)12-22(10-19)32(37,38)39/h7-14,16-18,29H,15H2,1-6H3/t18-,29-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 675.66 g/mol, XLogP of 8.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 57397759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).