(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide

C31H32F3N3O4 — CID 23863911

About (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863911) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863911
• Molecular Formula: C31H32F3N3O4
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.23
• IUPAC Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(C/C=C/c1ccccc1)C(=O)NNCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H32F3N3O4/c1-22-30(17-6-11-23-8-3-2-4-9-23,29(39)37-35-21-24-10-5-12-26(20-24)31(32,33)34)36-28(41-22)25-13-15-27(16-14-25)40-19-7-18-38/h2-6,8-16,20,22,35,38H,7,17-19,21H2,1H3,(H,37,39)/b11-6+/t22-,30-/m0/s1
• InChIKey: AVOYGUXUZRSBRZ-ODQGLTFSSA-N
• XLogP: 5.30
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23863911) is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(C/C=C/c1ccccc1)C(=O)NNCc1cccc(C(F)(F)F)c1.

What is the InChIKey of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is AVOYGUXUZRSBRZ-ODQGLTFSSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-22-30(17-6-11-23-8-3-2-4-9-23,29(39)37-35-21-24-10-5-12-26(20-24)31(32,33)34)36-28(41-22)25-13-15-27(16-14-25)40-19-7-18-38/h2-6,8-16,20,22,35,38H,7,17-19,21H2,1H3,(H,37,39)/b11-6+/t22-,30-/m0/s1.

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 567.61 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).