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

C26H22F3NO4 — CID 57401720

IUPAC2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CC(=O)O
InChIInChI=1S/C26H22F3NO4/c1-16-24(17-7-3-2-4-8-17)34-25(33)30(16)15-19-13-20(26(27,28)29)11-12-22(19)21-10-6-5-9-18(21)14-23(31)32/h2-13,16,24H,14-15H2,1H3,(H,31,32)/t16-,24-/m0/s1
InChIKeyNHBHGRWJTIOUPT-FYSMJZIKSA-N
MW469.46 g/mol
LogP6.08
Rot. Bonds6

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

2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57401720) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57401720
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CC(=O)O
InChIInChI=1S/C26H22F3NO4/c1-16-24(17-7-3-2-4-8-17)34-25(33)30(16)15-19-13-20(26(27,28)29)11-12-22(19)21-10-6-5-9-18(21)14-23(31)32/h2-13,16,24H,14-15H2,1H3,(H,31,32)/t16-,24-/m0/s1
InChIKeyNHBHGRWJTIOUPT-FYSMJZIKSA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57401720) is 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is NHBHGRWJTIOUPT-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-16-24(17-7-3-2-4-8-17)34-25(33)30(16)15-19-13-20(26(27,28)29)11-12-22(19)21-10-6-5-9-18(21)14-23(31)32/h2-13,16,24H,14-15H2,1H3,(H,31,32)/t16-,24-/m0/s1.
What are the key properties of 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 469.46 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57401720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).