3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one

C25H21F3NO4P — CID 139256765

IUPAC3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)P(=O)(c1ccccc1)c1ccccc1)N1CCOC1=O
InChIInChI=1S/C25H21F3NO4P/c26-25(27,28)19-13-11-18(12-14-19)22(17-23(30)29-15-16-33-24(29)31)34(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,22H,15-17H2/t22-/m0/s1
InChIKeyKBMKKQRPAGEQKH-QFIPXVFZSA-N
MW487.41 g/mol
LogP5.13
Rot. Bonds6

About 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one

3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 139256765) has the molecular formula C25H21F3NO4P and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID139256765
Molecular FormulaC25H21F3NO4P
Molecular Weight487.41 g/mol
Exact Mass487.12
IUPAC Name3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)P(=O)(c1ccccc1)c1ccccc1)N1CCOC1=O
InChIInChI=1S/C25H21F3NO4P/c26-25(27,28)19-13-11-18(12-14-19)22(17-23(30)29-15-16-33-24(29)31)34(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,22H,15-17H2/t22-/m0/s1
InChIKeyKBMKKQRPAGEQKH-QFIPXVFZSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[3-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145976181
3-[6-[4-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145970283
3-[(1S,2R,3S,4S)-3-fluoro-2-phenyl-4-(2,2,2-trifluoroethyl)cyclohexanecarbonyl]-1,3-oxazolidin-2-one
CID 134838673
3-[(3S)-3-diphenylphosphoryl-3-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 139256762
3-[(3S)-3-diphenylphosphoryl-3-(2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 139256763
3-[(3S)-3-bis(4-fluorophenyl)phosphoryl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 139256773
3-[2-Phenyl-3-[2-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
CID 166439802
(4S)-4-benzyl-3-[4-[4-(4-fluorophenyl)phenyl]butanoyl]-1,3-oxazolidin-2-one
CID 10526012
3-[(3R)-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 154927144
3-[3-(4-Fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;2-methylpropane
CID 156895553
tert-butyl N-methyl-N-[5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pentyl]carbamate
CID 170083696
4-Benzyl-3-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,3-oxazolidin-2-one
CID 178082084

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one (CID 139256765) is 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)P(=O)(c1ccccc1)c1ccccc1)N1CCOC1=O.
What is the InChIKey of 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is KBMKKQRPAGEQKH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21F3NO4P/c26-25(27,28)19-13-11-18(12-14-19)22(17-23(30)29-15-16-33-24(29)31)34(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,22H,15-17H2/t22-/m0/s1.
What are the key properties of 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 487.41 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-diphenylphosphoryl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139256765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).