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

C33H29Br2F2N3O4 — CID 23947188

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

(4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947188) has the molecular formula C33H29Br2F2N3O4 and a molecular weight of 729.42 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947188
• Molecular Formula: C33H29Br2F2N3O4
• Molecular Weight: 729.42 g/mol
• Exact Mass: 727.05
• IUPAC Name: (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccc(F)c(F)c1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C33H29Br2F2N3O4/c34-25-9-2-21(3-10-25)19-33(32(42)40-38-20-22-4-15-28(36)29(37)18-22)30(23-5-11-26(35)12-6-23)44-31(39-33)24-7-13-27(14-8-24)43-17-1-16-41/h2-15,18,30,38,41H,1,16-17,19-20H2,(H,40,42)/t30-,33-/m0/s1
• InChIKey: UITXJFRIJLOYLO-DITALETJSA-N
• XLogP: 6.57
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.42
LogP ≤ 5	6.57
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)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947188) is (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccc(F)c(F)c1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is UITXJFRIJLOYLO-DITALETJSA-N. The full InChI is InChI=1S/C33H29Br2F2N3O4/c34-25-9-2-21(3-10-25)19-33(32(42)40-38-20-22-4-15-28(36)29(37)18-22)30(23-5-11-26(35)12-6-23)44-31(39-33)24-7-13-27(14-8-24)43-17-1-16-41/h2-15,18,30,38,41H,1,16-17,19-20H2,(H,40,42)/t30-,33-/m0/s1.

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

(4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 729.42 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).