3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C27H24F3NO4 — CID 57398275

IUPAC3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C27H24F3NO4/c1-17-25(19-7-3-2-4-8-19)35-26(34)31(17)16-21-15-22(27(28,29)30)11-12-23(21)20-9-5-6-18(14-20)10-13-24(32)33/h2-9,11-12,14-15,17,25H,10,13,16H2,1H3,(H,32,33)/t17-,25-/m0/s1
InChIKeyKTLGAKQESAAGSZ-GKVSMKOHSA-N
MW483.49 g/mol
LogP6.47
Rot. Bonds7

About 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 57398275) has the molecular formula C27H24F3NO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID57398275
Molecular FormulaC27H24F3NO4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Name3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C27H24F3NO4/c1-17-25(19-7-3-2-4-8-19)35-26(34)31(17)16-21-15-22(27(28,29)30)11-12-23(21)20-9-5-6-18(14-20)10-13-24(32)33/h2-9,11-12,14-15,17,25H,10,13,16H2,1H3,(H,32,33)/t17-,25-/m0/s1
InChIKeyKTLGAKQESAAGSZ-GKVSMKOHSA-N
XLogP6.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 57398275) is 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is KTLGAKQESAAGSZ-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H24F3NO4/c1-17-25(19-7-3-2-4-8-19)35-26(34)31(17)16-21-15-22(27(28,29)30)11-12-23(21)20-9-5-6-18(14-20)10-13-24(32)33/h2-9,11-12,14-15,17,25H,10,13,16H2,1H3,(H,32,33)/t17-,25-/m0/s1.
What are the key properties of 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 483.49 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 57398275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).