(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H28F9NO4 — CID 25230576

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1
InChIInChI=1S/C28H28F9NO4/c1-3-41-24(16-6-8-40-9-7-16)22-5-4-19(26(29,30)31)12-18(22)14-38-15(2)23(42-25(38)39)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h4-5,10-13,15-16,23-24H,3,6-9,14H2,1-2H3/t15-,23-,24?/m0/s1
InChIKeyCBBFYEMLGDFZKD-HRGIJPDOSA-N
MW613.52 g/mol
LogP8.33
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25230576) has the molecular formula C28H28F9NO4 and a molecular weight of 613.52 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25230576
Molecular FormulaC28H28F9NO4
Molecular Weight613.52 g/mol
Exact Mass613.19
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1
InChIInChI=1S/C28H28F9NO4/c1-3-41-24(16-6-8-40-9-7-16)22-5-4-19(26(29,30)31)12-18(22)14-38-15(2)23(42-25(38)39)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h4-5,10-13,15-16,23-24H,3,6-9,14H2,1-2H3/t15-,23-,24?/m0/s1
InChIKeyCBBFYEMLGDFZKD-HRGIJPDOSA-N
XLogP8.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.52
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)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-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25230576) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)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-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is CBBFYEMLGDFZKD-HRGIJPDOSA-N. The full InChI is InChI=1S/C28H28F9NO4/c1-3-41-24(16-6-8-40-9-7-16)22-5-4-19(26(29,30)31)12-18(22)14-38-15(2)23(42-25(38)39)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h4-5,10-13,15-16,23-24H,3,6-9,14H2,1-2H3/t15-,23-,24?/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 613.52 g/mol, XLogP of 8.33, 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-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25230576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).