(4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

C28H24F3NO3 — CID 68536138

IUPAC(4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)C=Cc2ccccc2C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24F3NO3/c1-19(2)25-27(21-12-5-3-6-13-21,22-14-7-4-8-15-22)35-26(34)32(25)24(33)18-17-20-11-9-10-16-23(20)28(29,30)31/h3-19,25H,1-2H3/t25-/m0/s1
InChIKeyASDVJXCFUVPMLO-VWLOTQADSA-N
MW479.50 g/mol
LogP6.67
Rot. Bonds5

About (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 68536138) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID68536138
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name(4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)C=Cc2ccccc2C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24F3NO3/c1-19(2)25-27(21-12-5-3-6-13-21,22-14-7-4-8-15-22)35-26(34)32(25)24(33)18-17-20-11-9-10-16-23(20)28(29,30)31/h3-19,25H,1-2H3/t25-/m0/s1
InChIKeyASDVJXCFUVPMLO-VWLOTQADSA-N
XLogP6.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (CID 68536138) is (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)C=Cc2ccccc2C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is ASDVJXCFUVPMLO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-19(2)25-27(21-12-5-3-6-13-21,22-14-7-4-8-15-22)35-26(34)32(25)24(33)18-17-20-11-9-10-16-23(20)28(29,30)31/h3-19,25H,1-2H3/t25-/m0/s1.
What are the key properties of (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 479.50 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-diphenyl-4-propan-2-yl-3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68536138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).