3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide

C27H16Cl2F9N3O3 — CID 175350951

About 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide

3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide (PubChem CID 175350951) has the molecular formula C27H16Cl2F9N3O3 and a molecular weight of 672.33 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
• PubChem CID: 175350951
• Molecular Formula: C27H16Cl2F9N3O3
• Molecular Weight: 672.33 g/mol
• Exact Mass: 671.04
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
• SMILES: Cc1c(C(=O)NN)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H16Cl2F9N3O3/c1-11-18(23(43)40-39)2-3-19(20-10-24(44-41-20,27(36,37)38)13-7-16(28)9-17(29)8-13)21(11)22(42)12-4-14(25(30,31)32)6-15(5-12)26(33,34)35/h2-9H,10,39H2,1H3,(H,40,43)
• InChIKey: ZQJZHJIAKKONDP-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 93.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.33
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide (CID 175350951) is 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide is Cc1c(C(=O)NN)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide?

The InChIKey is ZQJZHJIAKKONDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F9N3O3/c1-11-18(23(43)40-39)2-3-19(20-10-24(44-41-20,27(36,37)38)13-7-16(28)9-17(29)8-13)21(11)22(42)12-4-14(25(30,31)32)6-15(5-12)26(33,34)35/h2-9H,10,39H2,1H3,(H,40,43).

What are the key properties of 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide?

3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide has a molecular weight of 672.33 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide is sourced from PubChem (CID 175350951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).