(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C22H19ClF4N4O4S — CID 59486017

About (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 59486017) has the molecular formula C22H19ClF4N4O4S and a molecular weight of 546.93 g/mol. Its IUPAC name is (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 59486017
• Molecular Formula: C22H19ClF4N4O4S
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.08
• IUPAC Name: (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: CCS(=O)(=O)Cc1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cc(F)cc(C(F)(F)F)c2)nn1
• InChI: InChI=1S/C22H19ClF4N4O4S/c1-2-36(33,34)12-17-10-30(29-28-17)11-19-20(13-7-14(22(25,26)27)9-16(24)8-13)31(21(32)35-19)18-5-3-15(23)4-6-18/h3-10,19-20H,2,11-12H2,1H3/t19-,20-/m0/s1
• InChIKey: IPNKJKPBYXONBZ-PMACEKPBSA-N
• XLogP: 4.79
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 59486017) is (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is CCS(=O)(=O)Cc1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cc(F)cc(C(F)(F)F)c2)nn1.

What is the InChIKey of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is IPNKJKPBYXONBZ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H19ClF4N4O4S/c1-2-36(33,34)12-17-10-30(29-28-17)11-19-20(13-7-14(22(25,26)27)9-16(24)8-13)31(21(32)35-19)18-5-3-15(23)4-6-18/h3-10,19-20H,2,11-12H2,1H3/t19-,20-/m0/s1.

What are the key properties of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 546.93 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59486017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).