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

C40H37BrFN3O4 — CID 23807092

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23807092) has the molecular formula C40H37BrFN3O4 and a molecular weight of 722.65 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23807092
• Molecular Formula: C40H37BrFN3O4
• Molecular Weight: 722.65 g/mol
• Exact Mass: 721.20
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1cccc(F)c1)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H37BrFN3O4/c41-36-13-5-4-11-33(36)27-40(39(47)45-43-23-22-28-8-6-12-34(42)26-28)37(31-16-14-30(15-17-31)29-9-2-1-3-10-29)49-38(44-40)32-18-20-35(21-19-32)48-25-7-24-46/h1-6,8-21,26,37,43,46H,7,22-25,27H2,(H,45,47)/t37-,40-/m0/s1
• InChIKey: OHNJXKVTPBWQEY-DFUITMLUSA-N
• XLogP: 7.38
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	7.38
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-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23807092) is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1cccc(F)c1)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is OHNJXKVTPBWQEY-DFUITMLUSA-N. The full InChI is InChI=1S/C40H37BrFN3O4/c41-36-13-5-4-11-33(36)27-40(39(47)45-43-23-22-28-8-6-12-34(42)26-28)37(31-16-14-30(15-17-31)29-9-2-1-3-10-29)49-38(44-40)32-18-20-35(21-19-32)48-25-7-24-46/h1-6,8-21,26,37,43,46H,7,22-25,27H2,(H,45,47)/t37-,40-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 722.65 g/mol, XLogP of 7.38, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23807092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).