(4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one

C25H24F3NO4 — CID 139533913

IUPAC(4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C(CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C25H24F3NO4/c26-25(27,28)18-6-7-19-21(13-18)33-15-24(19)10-8-16(9-11-24)12-22(30)29-20(14-32-23(29)31)17-4-2-1-3-5-17/h1-7,13,16,20H,8-12,14-15H2/t16?,20-,24?/m1/s1
InChIKeyRFYPYVFGAWTQOP-HYSRAYMDSA-N
MW459.46 g/mol
LogP5.64
Rot. Bonds3

About (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one

(4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 139533913) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one
PubChem CID139533913
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name(4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C(CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C25H24F3NO4/c26-25(27,28)18-6-7-19-21(13-18)33-15-24(19)10-8-16(9-11-24)12-22(30)29-20(14-32-23(29)31)17-4-2-1-3-5-17/h1-7,13,16,20H,8-12,14-15H2/t16?,20-,24?/m1/s1
InChIKeyRFYPYVFGAWTQOP-HYSRAYMDSA-N
XLogP5.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one (CID 139533913) is (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one is O=C(CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is RFYPYVFGAWTQOP-HYSRAYMDSA-N. The full InChI is InChI=1S/C25H24F3NO4/c26-25(27,28)18-6-7-19-21(13-18)33-15-24(19)10-8-16(9-11-24)12-22(30)29-20(14-32-23(29)31)17-4-2-1-3-5-17/h1-7,13,16,20H,8-12,14-15H2/t16?,20-,24?/m1/s1.
What are the key properties of (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one?
(4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 459.46 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-3-[2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139533913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).