(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C24H17ClF2N4O3 — CID 134956974

IUPAC(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H17ClF2N4O3/c25-17-8-6-15(7-9-17)21(16-10-18(26)12-19(27)11-16)22(29-30-28)23(32)31-20(13-34-24(31)33)14-4-2-1-3-5-14/h1-12,20-22H,13H2/t20-,21+,22+/m1/s1
InChIKeyMDXCDESDQVQJCT-FSSWDIPSSA-N
MW482.87 g/mol
LogP6.15
Rot. Bonds6

About (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134956974) has the molecular formula C24H17ClF2N4O3 and a molecular weight of 482.87 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134956974
Molecular FormulaC24H17ClF2N4O3
Molecular Weight482.87 g/mol
Exact Mass482.10
IUPAC Name(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H17ClF2N4O3/c25-17-8-6-15(7-9-17)21(16-10-18(26)12-19(27)11-16)22(29-30-28)23(32)31-20(13-34-24(31)33)14-4-2-1-3-5-14/h1-12,20-22H,13H2/t20-,21+,22+/m1/s1
InChIKeyMDXCDESDQVQJCT-FSSWDIPSSA-N
XLogP6.15
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.87
LogP ≤ 56.15
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,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 134956974) is (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MDXCDESDQVQJCT-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H17ClF2N4O3/c25-17-8-6-15(7-9-17)21(16-10-18(26)12-19(27)11-16)22(29-30-28)23(32)31-20(13-34-24(31)33)14-4-2-1-3-5-14/h1-12,20-22H,13H2/t20-,21+,22+/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 482.87 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134956974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).