(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

C33H34F3N3O4 — CID 90723947

About (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 90723947) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 90723947
• Molecular Formula: C33H34F3N3O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@H](O)[C@H]1ON(Cc2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2)[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H]1CO
• InChI: InChI=1S/C33H34F3N3O4/c1-21(41)31-28(20-40)30(32(42)37-17-16-25-18-38-29-5-3-2-4-27(25)29)39(43-31)19-24-10-8-22(9-11-24)6-7-23-12-14-26(15-13-23)33(34,35)36/h2-15,18,21,28,30-31,38,40-41H,16-17,19-20H2,1H3,(H,37,42)/t21-,28+,30+,31+/m0/s1
• InChIKey: RRMHPZOREKNPRY-YQBCZVNCSA-N
• XLogP: 5.19
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 90723947) is (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@H]1ON(Cc2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2)[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H]1CO.

What is the InChIKey of (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is RRMHPZOREKNPRY-YQBCZVNCSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c1-21(41)31-28(20-40)30(32(42)37-17-16-25-18-38-29-5-3-2-4-27(25)29)39(43-31)19-24-10-8-22(9-11-24)6-7-23-12-14-26(15-13-23)33(34,35)36/h2-15,18,21,28,30-31,38,40-41H,16-17,19-20H2,1H3,(H,37,42)/t21-,28+,30+,31+/m0/s1.

What are the key properties of (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 90723947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).