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

C28H28F3NO3 — CID 53363910

IUPAC(4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C28H28F3NO3/c1-17(2)20-10-13-25(34-4)24(15-20)23-12-11-22(28(29,30)31)14-21(23)16-32-18(3)26(35-27(32)33)19-8-6-5-7-9-19/h5-15,17-18,26H,16H2,1-4H3/t18-,26-/m0/s1
InChIKeyDYFYECADIXVRFO-QYBDOPJKSA-N
MW483.53 g/mol
LogP7.59
Rot. Bonds6

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

(4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 53363910) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID53363910
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name(4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C28H28F3NO3/c1-17(2)20-10-13-25(34-4)24(15-20)23-12-11-22(28(29,30)31)14-21(23)16-32-18(3)26(35-27(32)33)19-8-6-5-7-9-19/h5-15,17-18,26H,16H2,1-4H3/t18-,26-/m0/s1
InChIKeyDYFYECADIXVRFO-QYBDOPJKSA-N
XLogP7.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 53363910) is (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DYFYECADIXVRFO-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-17(2)20-10-13-25(34-4)24(15-20)23-12-11-22(28(29,30)31)14-21(23)16-32-18(3)26(35-27(32)33)19-8-6-5-7-9-19/h5-15,17-18,26H,16H2,1-4H3/t18-,26-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 483.53 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 53363910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).