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

C33H28BrCl2F2N3O4 — CID 23891905

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

(4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891905) has the molecular formula C33H28BrCl2F2N3O4 and a molecular weight of 719.41 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891905
• Molecular Formula: C33H28BrCl2F2N3O4
• Molecular Weight: 719.41 g/mol
• Exact Mass: 717.06
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccc(F)cc1F)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H28BrCl2F2N3O4/c34-27-5-2-1-4-21(27)18-33(32(43)41-39-19-22-6-10-24(37)17-29(22)38)30(26-13-9-23(35)16-28(26)36)45-31(40-33)20-7-11-25(12-8-20)44-15-3-14-42/h1-2,4-13,16-17,30,39,42H,3,14-15,18-19H2,(H,41,43)/t30-,33-/m0/s1
• InChIKey: USDMLUZSUBKUMA-DITALETJSA-N
• XLogP: 7.12
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.41
LogP ≤ 5	7.12
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]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23891905) is (4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccc(F)cc1F)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is USDMLUZSUBKUMA-DITALETJSA-N. The full InChI is InChI=1S/C33H28BrCl2F2N3O4/c34-27-5-2-1-4-21(27)18-33(32(43)41-39-19-22-6-10-24(37)17-29(22)38)30(26-13-9-23(35)16-28(26)36)45-31(40-33)20-7-11-25(12-8-20)44-15-3-14-42/h1-2,4-13,16-17,30,39,42H,3,14-15,18-19H2,(H,41,43)/t30-,33-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 719.41 g/mol, XLogP of 7.12, 12 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]-5-(2,4-dichlorophenyl)-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).