(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C12H9F2IN4O2 — CID 25130228

IUPAC(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(I)c(F)c1
InChIInChI=1S/C12H9F2IN4O2/c13-9-3-7(4-10(14)11(9)15)19-6-8(21-12(19)20)5-18-2-1-16-17-18/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyCATMMEOJUGSPLB-QMMMGPOBSA-N
MW406.13 g/mol
LogP2.19
Rot. Bonds3

About (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 25130228) has the molecular formula C12H9F2IN4O2 and a molecular weight of 406.13 g/mol. Its IUPAC name is (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID25130228
Molecular FormulaC12H9F2IN4O2
Molecular Weight406.13 g/mol
Exact Mass405.97
IUPAC Name(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(I)c(F)c1
InChIInChI=1S/C12H9F2IN4O2/c13-9-3-7(4-10(14)11(9)15)19-6-8(21-12(19)20)5-18-2-1-16-17-18/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyCATMMEOJUGSPLB-QMMMGPOBSA-N
XLogP2.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.13
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 25130228) is (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(I)c(F)c1.
What is the InChIKey of (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is CATMMEOJUGSPLB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9F2IN4O2/c13-9-3-7(4-10(14)11(9)15)19-6-8(21-12(19)20)5-18-2-1-16-17-18/h1-4,8H,5-6H2/t8-/m0/s1.
What are the key properties of (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 406.13 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 25130228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).