(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one

C23H13F5N2O2 — CID 69281936

IUPAC(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#Cc3cccc(C(F)(F)F)c3)c2)C(c2cc(F)ccc2F)O1
InChIInChI=1S/C23H13F5N2O2/c24-17-6-7-19(25)18(10-17)21-20(30-22(31)32-21)15-8-14(11-29-12-15)5-4-13-2-1-3-16(9-13)23(26,27)28/h1-3,6-12,20-21H,(H,30,31)/t20-,21?/m1/s1
InChIKeyMBNVNYYVDNRJPV-VQCQRNETSA-N
MW444.36 g/mol
LogP5.30
Rot. Bonds2

About (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one

(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 69281936) has the molecular formula C23H13F5N2O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID69281936
Molecular FormulaC23H13F5N2O2
Molecular Weight444.36 g/mol
Exact Mass444.09
IUPAC Name(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#Cc3cccc(C(F)(F)F)c3)c2)C(c2cc(F)ccc2F)O1
InChIInChI=1S/C23H13F5N2O2/c24-17-6-7-19(25)18(10-17)21-20(30-22(31)32-21)15-8-14(11-29-12-15)5-4-13-2-1-3-16(9-13)23(26,27)28/h1-3,6-12,20-21H,(H,30,31)/t20-,21?/m1/s1
InChIKeyMBNVNYYVDNRJPV-VQCQRNETSA-N
XLogP5.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one (CID 69281936) is (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one is O=C1N[C@H](c2cncc(C#Cc3cccc(C(F)(F)F)c3)c2)C(c2cc(F)ccc2F)O1.
What is the InChIKey of (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is MBNVNYYVDNRJPV-VQCQRNETSA-N. The full InChI is InChI=1S/C23H13F5N2O2/c24-17-6-7-19(25)18(10-17)21-20(30-22(31)32-21)15-8-14(11-29-12-15)5-4-13-2-1-3-16(9-13)23(26,27)28/h1-3,6-12,20-21H,(H,30,31)/t20-,21?/m1/s1.
What are the key properties of (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
(4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 444.36 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(2,5-difluorophenyl)-4-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 69281936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).