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

C29H29F4NO4S — CID 11606532

IUPAC(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cccc(S(C)=O)c2)[C@@H]1C
InChIInChI=1S/C29H29F4NO4S/c1-16(2)23-13-24(26(37-4)14-25(23)30)22-10-9-20(29(31,32)33)11-19(22)15-34-17(3)27(38-28(34)35)18-7-6-8-21(12-18)39(5)36/h6-14,16-17,27H,15H2,1-5H3/t17-,27-,39?/m0/s1
InChIKeyKPSPOFIUZXSPPI-YTJRCMIBSA-N
MW563.61 g/mol
LogP7.46
Rot. Bonds7

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

(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one (PubChem CID 11606532) has the molecular formula C29H29F4NO4S and a molecular weight of 563.61 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one
PubChem CID11606532
Molecular FormulaC29H29F4NO4S
Molecular Weight563.61 g/mol
Exact Mass563.18
IUPAC Name(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cccc(S(C)=O)c2)[C@@H]1C
InChIInChI=1S/C29H29F4NO4S/c1-16(2)23-13-24(26(37-4)14-25(23)30)22-10-9-20(29(31,32)33)11-19(22)15-34-17(3)27(38-28(34)35)18-7-6-8-21(12-18)39(5)36/h6-14,16-17,27H,15H2,1-5H3/t17-,27-,39?/m0/s1
InChIKeyKPSPOFIUZXSPPI-YTJRCMIBSA-N
XLogP7.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

Anacetrapib
CID 11556427
CID 11592553
CID 11592553
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyclopropyl-4'-fluoro-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11628674
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-5'-isopropyl-2'-methoxy-4-methylbiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11649992
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-5'-isopropyl-2'-methoxy-4-(methylthio)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11650234
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-4,5'-diisopropyl-2'-methoxybiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11657340
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4,4'-difluoro-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11664298
5-[3,5-Bis(trifluoromethyl)phenyl]-3-{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-1,3-oxazolidin-2-one
CID 11671647
2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-fluoro-5'-isopropyl-2'-methoxybiphenyl-4-carbonitrile
CID 11706999
CID 11721583
CID 11721583
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-phenylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 16220197
(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 53363909

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one (CID 11606532) is (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cccc(S(C)=O)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one?
The InChIKey is KPSPOFIUZXSPPI-YTJRCMIBSA-N. The full InChI is InChI=1S/C29H29F4NO4S/c1-16(2)23-13-24(26(37-4)14-25(23)30)22-10-9-20(29(31,32)33)11-19(22)15-34-17(3)27(38-28(34)35)18-7-6-8-21(12-18)39(5)36/h6-14,16-17,27H,15H2,1-5H3/t17-,27-,39?/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 563.61 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11606532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).