(4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C25H21F2NO3 — CID 68534126

IUPAC(4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H21F2NO3/c1-16-24(19-5-3-2-4-6-19)31-25(30)28(16)23(29)15-22(17-7-11-20(26)12-8-17)18-9-13-21(27)14-10-18/h2-14,16,22,24H,15H2,1H3/t16-,24-/m0/s1
InChIKeyVJBHPAFKJWRNHO-FYSMJZIKSA-N
MW421.44 g/mol
LogP5.60
Rot. Bonds5

About (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 68534126) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID68534126
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name(4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H21F2NO3/c1-16-24(19-5-3-2-4-6-19)31-25(30)28(16)23(29)15-22(17-7-11-20(26)12-8-17)18-9-13-21(27)14-10-18/h2-14,16,22,24H,15H2,1H3/t16-,24-/m0/s1
InChIKeyVJBHPAFKJWRNHO-FYSMJZIKSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16663280
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884431
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
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US11141410, Example 67
CID 129273416
[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
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CID 2943317
7-[3-(4-Fluorophenyl)propanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 44560591
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 68534126) is (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is VJBHPAFKJWRNHO-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H21F2NO3/c1-16-24(19-5-3-2-4-6-19)31-25(30)28(16)23(29)15-22(17-7-11-20(26)12-8-17)18-9-13-21(27)14-10-18/h2-14,16,22,24H,15H2,1H3/t16-,24-/m0/s1.
What are the key properties of (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 421.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[3,3-bis(4-fluorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 68534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).