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

C31H28BrF6N3O4 — CID 23778005

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

(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23778005) has the molecular formula C31H28BrF6N3O4 and a molecular weight of 700.47 g/mol. Its IUPAC name is (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23778005
• Molecular Formula: C31H28BrF6N3O4
• Molecular Weight: 700.47 g/mol
• Exact Mass: 699.12
• IUPAC Name: (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C31H28BrF6N3O4/c1-2-12-29(28(43)41-39-18-19-15-21(30(33,34)35)17-22(16-19)31(36,37)38)26(24-6-3-4-7-25(24)32)45-27(40-29)20-8-10-23(11-9-20)44-14-5-13-42/h2-4,6-11,15-17,26,39,42H,1,5,12-14,18H2,(H,41,43)/t26-,29-/m0/s1
• InChIKey: BWVOZMQOWNTMNK-WNJJXGMVSA-N
• XLogP: 6.90
• 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	700.47
LogP ≤ 5	6.90
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'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23778005) is (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is BWVOZMQOWNTMNK-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H28BrF6N3O4/c1-2-12-29(28(43)41-39-18-19-15-21(30(33,34)35)17-22(16-19)31(36,37)38)26(24-6-3-4-7-25(24)32)45-27(40-29)20-8-10-23(11-9-20)44-14-5-13-42/h2-4,6-11,15-17,26,39,42H,1,5,12-14,18H2,(H,41,43)/t26-,29-/m0/s1.

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

(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 700.47 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23778005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).