1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C23H19F5N4O2 — CID 67867744

About 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 67867744) has the molecular formula C23H19F5N4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 67867744
• Molecular Formula: C23H19F5N4O2
• Molecular Weight: 478.42 g/mol
• Exact Mass: 478.14
• IUPAC Name: 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: CC1N(C(=O)C=Cc2cccc(C(F)(F)F)c2)CO[C@@]1(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C23H19F5N4O2/c1-15-22(11-31-13-29-12-30-31,19-7-6-18(24)10-20(19)25)34-14-32(15)21(33)8-5-16-3-2-4-17(9-16)23(26,27)28/h2-10,12-13,15H,11,14H2,1H3/t15?,22-/m1/s1
• InChIKey: JLLHKASFNMKBDE-ZZAPORBBSA-N
• XLogP: 4.39
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 67867744) is 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CC1N(C(=O)C=Cc2cccc(C(F)(F)F)c2)CO[C@@]1(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is JLLHKASFNMKBDE-ZZAPORBBSA-N. The full InChI is InChI=1S/C23H19F5N4O2/c1-15-22(11-31-13-29-12-30-31,19-7-6-18(24)10-20(19)25)34-14-32(15)21(33)8-5-16-3-2-4-17(9-16)23(26,27)28/h2-10,12-13,15H,11,14H2,1H3/t15?,22-/m1/s1.

What are the key properties of 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?

1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 478.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67867744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).