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

C26H26F3NO4 — CID 139533914

IUPAC(4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H26F3NO4/c1-16(23(31)30-21(14-33-24(30)32)18-5-3-2-4-6-18)17-9-11-25(12-10-17)15-34-22-13-19(26(27,28)29)7-8-20(22)25/h2-8,13,16-17,21H,9-12,14-15H2,1H3/t16-,17?,21+,25?/m0/s1
InChIKeyXHHNULAIQUZKQI-QJOFTRROSA-N
MW473.49 g/mol
LogP5.88
Rot. Bonds3

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

(4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 139533914) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID139533914
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name(4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H26F3NO4/c1-16(23(31)30-21(14-33-24(30)32)18-5-3-2-4-6-18)17-9-11-25(12-10-17)15-34-22-13-19(26(27,28)29)7-8-20(22)25/h2-8,13,16-17,21H,9-12,14-15H2,1H3/t16-,17?,21+,25?/m0/s1
InChIKeyXHHNULAIQUZKQI-QJOFTRROSA-N
XLogP5.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one (CID 139533914) is (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.
What is the InChIKey of (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is XHHNULAIQUZKQI-QJOFTRROSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-16(23(31)30-21(14-33-24(30)32)18-5-3-2-4-6-18)17-9-11-25(12-10-17)15-34-22-13-19(26(27,28)29)7-8-20(22)25/h2-8,13,16-17,21H,9-12,14-15H2,1H3/t16-,17?,21+,25?/m0/s1.
What are the key properties of (4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-phenyl-3-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 473.49 g/mol, XLogP of 5.88, 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-[(2S)-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139533914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).