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

C20H15F5N4O3 — CID 25205013

IUPAC(4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](c1cc(F)cc(F)c1)C(F)(F)F
InChIInChI=1S/C20H15F5N4O3/c21-13-7-12(8-14(22)9-13)16(20(23,24)25)17(27-28-26)18(30)29-15(10-32-19(29)31)6-11-4-2-1-3-5-11/h1-5,7-9,15-17H,6,10H2/t15-,16+,17-/m0/s1
InChIKeyHOSMNOALAMZQET-BBWFWOEESA-N
MW454.36 g/mol
LogP4.88
Rot. Bonds6

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

(4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 25205013) has the molecular formula C20H15F5N4O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID25205013
Molecular FormulaC20H15F5N4O3
Molecular Weight454.36 g/mol
Exact Mass454.11
IUPAC Name(4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](c1cc(F)cc(F)c1)C(F)(F)F
InChIInChI=1S/C20H15F5N4O3/c21-13-7-12(8-14(22)9-13)16(20(23,24)25)17(27-28-26)18(30)29-15(10-32-19(29)31)6-11-4-2-1-3-5-11/h1-5,7-9,15-17H,6,10H2/t15-,16+,17-/m0/s1
InChIKeyHOSMNOALAMZQET-BBWFWOEESA-N
XLogP4.88
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 25205013) is (4S)-3-[(2S,3R)-2-azido-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-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one is [N-]=[N+]=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-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is HOSMNOALAMZQET-BBWFWOEESA-N. The full InChI is InChI=1S/C20H15F5N4O3/c21-13-7-12(8-14(22)9-13)16(20(23,24)25)17(27-28-26)18(30)29-15(10-32-19(29)31)6-11-4-2-1-3-5-11/h1-5,7-9,15-17H,6,10H2/t15-,16+,17-/m0/s1.
What are the key properties of (4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 454.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).