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

C25H27F4N3O4 — CID 23748807

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

(4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748807) has the molecular formula C25H27F4N3O4 and a molecular weight of 509.50 g/mol. Its IUPAC name is (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748807
• Molecular Formula: C25H27F4N3O4
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.19
• IUPAC Name: (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCc2cc(F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
• InChI: InChI=1S/C25H27F4N3O4/c1-3-9-24(23(34)32-30-15-17-12-19(25(27,28)29)14-20(26)13-17)16(2)36-22(31-24)18-5-7-21(8-6-18)35-11-4-10-33/h3,5-8,12-14,16,30,33H,1,4,9-11,15H2,2H3,(H,32,34)/t16-,24-/m0/s1
• InChIKey: AIFIXCMJBOMBHT-FYSMJZIKSA-N
• XLogP: 3.91
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23748807) is (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2cc(F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C.

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

The InChIKey is AIFIXCMJBOMBHT-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H27F4N3O4/c1-3-9-24(23(34)32-30-15-17-12-19(25(27,28)29)14-20(26)13-17)16(2)36-22(31-24)18-5-7-21(8-6-18)35-11-4-10-33/h3,5-8,12-14,16,30,33H,1,4,9-11,15H2,2H3,(H,32,34)/t16-,24-/m0/s1.

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

(4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 509.50 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).