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

C30H25F10NO5S — CID 57390584

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H25F10NO5S/c1-14(2)22-11-23(25(45-4)12-24(22)31)21-6-5-20(47(43,44)30(38,39)40)9-17(21)13-41-15(3)26(46-27(41)42)16-7-18(28(32,33)34)10-19(8-16)29(35,36)37/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
InChIKeyOWPULFPFIZREGJ-HAWMADMCSA-N
MW701.58 g/mol
LogP9.04
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfonyl)phenyl]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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 57390584) has the molecular formula C30H25F10NO5S and a molecular weight of 701.58 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-(trifluoromethylsulfonyl)phenyl]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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID57390584
Molecular FormulaC30H25F10NO5S
Molecular Weight701.58 g/mol
Exact Mass701.13
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H25F10NO5S/c1-14(2)22-11-23(25(45-4)12-24(22)31)21-6-5-20(47(43,44)30(38,39)40)9-17(21)13-41-15(3)26(46-27(41)42)16-7-18(28(32,33)34)10-19(8-16)29(35,36)37/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
InChIKeyOWPULFPFIZREGJ-HAWMADMCSA-N
XLogP9.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.58
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-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
CID 11721583
CID 11721583
(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
CID 53363996
CID 53363996
CID 53364079
CID 53364079

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-(trifluoromethylsulfonyl)phenyl]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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 57390584) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfonyl)phenyl]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-(trifluoromethylsulfonyl)phenyl]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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(F)(F)F)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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is OWPULFPFIZREGJ-HAWMADMCSA-N. The full InChI is InChI=1S/C30H25F10NO5S/c1-14(2)22-11-23(25(45-4)12-24(22)31)21-6-5-20(47(43,44)30(38,39)40)9-17(21)13-41-15(3)26(46-27(41)42)16-7-18(28(32,33)34)10-19(8-16)29(35,36)37/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/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-(trifluoromethylsulfonyl)phenyl]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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 701.58 g/mol, XLogP of 9.04, 7 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-(trifluoromethylsulfonyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 57390584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).