(4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C34H33BrFN3O4 — CID 23863936

About (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863936) has the molecular formula C34H33BrFN3O4 and a molecular weight of 646.56 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863936
• Molecular Formula: C34H33BrFN3O4
• Molecular Weight: 646.56 g/mol
• Exact Mass: 645.16
• IUPAC Name: (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1ccc(F)cc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C34H33BrFN3O4/c35-30-10-5-4-9-29(30)31-34(23-25-7-2-1-3-8-25,33(41)39-37-20-19-24-11-15-27(36)16-12-24)38-32(43-31)26-13-17-28(18-14-26)42-22-6-21-40/h1-5,7-18,31,37,40H,6,19-23H2,(H,39,41)/t31-,34-/m0/s1
• InChIKey: PDKYROCLUHZXNL-VBTAUBHQSA-N
• XLogP: 5.71
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.56
LogP ≤ 5	5.71
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)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23863936) is (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccc(F)cc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is PDKYROCLUHZXNL-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H33BrFN3O4/c35-30-10-5-4-9-29(30)31-34(23-25-7-2-1-3-8-25,33(41)39-37-20-19-24-11-15-27(36)16-12-24)38-32(43-31)26-13-17-28(18-14-26)42-22-6-21-40/h1-5,7-18,31,37,40H,6,19-23H2,(H,39,41)/t31-,34-/m0/s1.

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

(4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 646.56 g/mol, XLogP of 5.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-5-(2-bromophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).