N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide

C25H16Cl2F4IN3O3 — CID 163288354

About N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide

N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide (PubChem CID 163288354) has the molecular formula C25H16Cl2F4IN3O3 and a molecular weight of 680.22 g/mol. Its IUPAC name is N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide.

Molecular Properties

• Compound Name: N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide
• PubChem CID: 163288354
• Molecular Formula: C25H16Cl2F4IN3O3
• Molecular Weight: 680.22 g/mol
• Exact Mass: 678.95
• IUPAC Name: N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NNC(=O)c1c(F)cccc1I
• InChI: InChI=1S/C25H16Cl2F4IN3O3/c1-12-7-13(5-6-17(12)22(36)33-34-23(37)21-18(28)3-2-4-19(21)32)20-11-24(38-35-20,25(29,30)31)14-8-15(26)10-16(27)9-14/h2-10H,11H2,1H3,(H,33,36)(H,34,37)
• InChIKey: FYEWOSARBGBQBG-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.22
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide?

The IUPAC name of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide (CID 163288354) is N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide.

What is the SMILES notation for N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide?

The canonical SMILES for N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NNC(=O)c1c(F)cccc1I.

What is the InChIKey of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide?

The InChIKey is FYEWOSARBGBQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F4IN3O3/c1-12-7-13(5-6-17(12)22(36)33-34-23(37)21-18(28)3-2-4-19(21)32)20-11-24(38-35-20,25(29,30)31)14-8-15(26)10-16(27)9-14/h2-10H,11H2,1H3,(H,33,36)(H,34,37).

What are the key properties of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide?

N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide has a molecular weight of 680.22 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide is sourced from PubChem (CID 163288354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).