(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C35H32BrF4N3O6S — CID 23975758

About (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975758) has the molecular formula C35H32BrF4N3O6S and a molecular weight of 778.62 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975758
• Molecular Formula: C35H32BrF4N3O6S
• Molecular Weight: 778.62 g/mol
• Exact Mass: 777.11
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C35H32BrF4N3O6S/c36-30-10-5-4-9-29(30)31-34(15-18-50(46,47)28-7-2-1-3-8-28,42-32(49-31)24-11-13-27(14-12-24)48-17-6-16-44)33(45)43-41-22-23-19-25(35(38,39)40)21-26(37)20-23/h1-5,7-14,19-21,31,41,44H,6,15-18,22H2,(H,43,45)/t31-,34-/m0/s1
• InChIKey: XLMDVHNSHUKFAV-VBTAUBHQSA-N
• XLogP: 6.31
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975758) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

What is the InChIKey of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is XLMDVHNSHUKFAV-VBTAUBHQSA-N. The full InChI is InChI=1S/C35H32BrF4N3O6S/c36-30-10-5-4-9-29(30)31-34(15-18-50(46,47)28-7-2-1-3-8-28,42-32(49-31)24-11-13-27(14-12-24)48-17-6-16-44)33(45)43-41-22-23-19-25(35(38,39)40)21-26(37)20-23/h1-5,7-14,19-21,31,41,44H,6,15-18,22H2,(H,43,45)/t31-,34-/m0/s1.

What are the key properties of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 778.62 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).