(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one

C36H29F3N2O5S — CID 59300647

About (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 59300647) has the molecular formula C36H29F3N2O5S and a molecular weight of 658.70 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 59300647
• Molecular Formula: C36H29F3N2O5S
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.17
• IUPAC Name: (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one
• SMILES: O=C(C[C@@H](c1ccc(OCc2cccc(Sc3ccc(C(F)(F)F)cc3)c2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C36H29F3N2O5S/c37-36(38,39)27-11-15-30(16-12-27)47-31-8-4-7-25(20-31)22-44-29-13-9-26(10-14-29)32(33-17-18-46-40-33)21-34(42)41-28(23-45-35(41)43)19-24-5-2-1-3-6-24/h1-18,20,28,32H,19,21-23H2/t28-,32-/m0/s1
• InChIKey: MOAFUKILZKYIJO-IUDBTDONSA-N
• XLogP: 8.54
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one (CID 59300647) is (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one is O=C(C[C@@H](c1ccc(OCc2cccc(Sc3ccc(C(F)(F)F)cc3)c2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?

The InChIKey is MOAFUKILZKYIJO-IUDBTDONSA-N. The full InChI is InChI=1S/C36H29F3N2O5S/c37-36(38,39)27-11-15-30(16-12-27)47-31-8-4-7-25(20-31)22-44-29-13-9-26(10-14-29)32(33-17-18-46-40-33)21-34(42)41-28(23-45-35(41)43)19-24-5-2-1-3-6-24/h1-18,20,28,32H,19,21-23H2/t28-,32-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 658.70 g/mol, XLogP of 8.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59300647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).