(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one

C22H24F3NO2 — CID 141473595

IUPAC(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one
SMILESCC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1COC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H24F3NO2/c1-2-18(12-17-8-10-19(11-9-17)22(23,24)25)21(27)26-15-28-14-20(26)13-16-6-4-3-5-7-16/h3-11,18,20H,2,12-15H2,1H3/t18-,20+/m1/s1
InChIKeyZQWUXPVFWZXWAG-QUCCMNQESA-N
MW391.43 g/mol
LogP4.70
Rot. Bonds6

About (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one

(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one (PubChem CID 141473595) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one
PubChem CID141473595
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one
SMILESCC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1COC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H24F3NO2/c1-2-18(12-17-8-10-19(11-9-17)22(23,24)25)21(27)26-15-28-14-20(26)13-16-6-4-3-5-7-16/h3-11,18,20H,2,12-15H2,1H3/t18-,20+/m1/s1
InChIKeyZQWUXPVFWZXWAG-QUCCMNQESA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one?
The IUPAC name of (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one (CID 141473595) is (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one.
What is the SMILES notation for (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one?
The canonical SMILES for (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one is CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1COC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one?
The InChIKey is ZQWUXPVFWZXWAG-QUCCMNQESA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-2-18(12-17-8-10-19(11-9-17)22(23,24)25)21(27)26-15-28-14-20(26)13-16-6-4-3-5-7-16/h3-11,18,20H,2,12-15H2,1H3/t18-,20+/m1/s1.
What are the key properties of (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one?
(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one has a molecular weight of 391.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one is sourced from PubChem (CID 141473595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).