(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one

C21H20F3NO4 — CID 90694992

IUPAC(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO4/c1-28-17-9-7-15(8-10-17)18(21(22,23)24)12-19(26)25-16(13-29-20(25)27)11-14-5-3-2-4-6-14/h2-10,16,18H,11-13H2,1H3/t16-,18+/m0/s1
InChIKeyPHKIFLBERPSZGJ-FUHWJXTLSA-N
MW407.39 g/mol
LogP4.32
Rot. Bonds6

About (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 90694992) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID90694992
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO4/c1-28-17-9-7-15(8-10-17)18(21(22,23)24)12-19(26)25-16(13-29-20(25)27)11-14-5-3-2-4-6-14/h2-10,16,18H,11-13H2,1H3/t16-,18+/m0/s1
InChIKeyPHKIFLBERPSZGJ-FUHWJXTLSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 3946238
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895830
2-(4-Methoxyphenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2908424
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380472
3-(4-Methoxy-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573197
(R)-3-((2''-fluoro-4''-(trifluoromethoxy)biphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591772
Rocacetrapib
CID 70674853
(R)-3-(4-Methoxy-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 44395322
(R)-5-methyl-3-((4''-(trifluoromethoxy)biphenyl-4-yl)methyl)oxazolidin-2-one
CID 44591771
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
Benzyl 1-acetyl-2-(4-methoxy-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884701
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 49797057

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one (CID 90694992) is (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one is COc1ccc([C@@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PHKIFLBERPSZGJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-28-17-9-7-15(8-10-17)18(21(22,23)24)12-19(26)25-16(13-29-20(25)27)11-14-5-3-2-4-6-14/h2-10,16,18H,11-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 407.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90694992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).