(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one

C20H17F5N2O3 — CID 25205015

IUPAC(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESN[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](c1cc(F)cc(F)c1)C(F)(F)F
InChIInChI=1S/C20H17F5N2O3/c21-13-7-12(8-14(22)9-13)16(20(23,24)25)17(26)18(28)27-15(10-30-19(27)29)6-11-4-2-1-3-5-11/h1-5,7-9,15-17H,6,10,26H2/t15-,16+,17-/m0/s1
InChIKeyJINVMHMXIRXAQU-BBWFWOEESA-N
MW428.36 g/mol
LogP3.53
Rot. Bonds5

About (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 25205015) has the molecular formula C20H17F5N2O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID25205015
Molecular FormulaC20H17F5N2O3
Molecular Weight428.36 g/mol
Exact Mass428.12
IUPAC Name(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESN[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](c1cc(F)cc(F)c1)C(F)(F)F
InChIInChI=1S/C20H17F5N2O3/c21-13-7-12(8-14(22)9-13)16(20(23,24)25)17(26)18(28)27-15(10-30-19(27)29)6-11-4-2-1-3-5-11/h1-5,7-9,15-17H,6,10,26H2/t15-,16+,17-/m0/s1
InChIKeyJINVMHMXIRXAQU-BBWFWOEESA-N
XLogP3.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
CID 101414043
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 162562883
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one
CID 67266529
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 25205015) is (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one is N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](c1cc(F)cc(F)c1)C(F)(F)F.
What is the InChIKey of (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is JINVMHMXIRXAQU-BBWFWOEESA-N. The full InChI is InChI=1S/C20H17F5N2O3/c21-13-7-12(8-14(22)9-13)16(20(23,24)25)17(26)18(28)27-15(10-30-19(27)29)6-11-4-2-1-3-5-11/h1-5,7-9,15-17H,6,10,26H2/t15-,16+,17-/m0/s1.
What are the key properties of (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 428.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).