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

C30H25F10NO3S — CID 57392491

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(SC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H25F10NO3S/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-20(45-30(38,39)40)9-17(21)13-41-15(3)26(44-27(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
InChIKeyPVHHYGHRHNPNEN-HAWMADMCSA-N
MW669.58 g/mol
LogP10.36
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 57392491) has the molecular formula C30H25F10NO3S and a molecular weight of 669.58 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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID57392491
Molecular FormulaC30H25F10NO3S
Molecular Weight669.58 g/mol
Exact Mass669.14
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(SC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H25F10NO3S/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-20(45-30(38,39)40)9-17(21)13-41-15(3)26(44-27(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
InChIKeyPVHHYGHRHNPNEN-HAWMADMCSA-N
XLogP10.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 57392491) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(SC(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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PVHHYGHRHNPNEN-HAWMADMCSA-N. The full InChI is InChI=1S/C30H25F10NO3S/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-20(45-30(38,39)40)9-17(21)13-41-15(3)26(44-27(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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 669.58 g/mol, XLogP of 10.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 57392491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).