N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide

C24H20Cl3F4N3O3 — CID 53477200

About N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide

N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide (PubChem CID 53477200) has the molecular formula C24H20Cl3F4N3O3 and a molecular weight of 580.79 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
• PubChem CID: 53477200
• Molecular Formula: C24H20Cl3F4N3O3
• Molecular Weight: 580.79 g/mol
• Exact Mass: 579.05
• IUPAC Name: N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
• SMILES: O=C(CC(=O)NCC1CC1)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
• InChI: InChI=1S/C24H20Cl3F4N3O3/c25-16-6-15(7-17(26)22(16)27)23(24(29,30)31)9-19(34-37-23)13-3-4-18(28)14(5-13)11-33-21(36)8-20(35)32-10-12-1-2-12/h3-7,12H,1-2,8-11H2,(H,32,35)(H,33,36)
• InChIKey: ZGYHMGDFMKNBPJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?

The IUPAC name of N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide (CID 53477200) is N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?

The canonical SMILES for N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide is O=C(CC(=O)NCC1CC1)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F.

What is the InChIKey of N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?

The InChIKey is ZGYHMGDFMKNBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3F4N3O3/c25-16-6-15(7-17(26)22(16)27)23(24(29,30)31)9-19(34-37-23)13-3-4-18(28)14(5-13)11-33-21(36)8-20(35)32-10-12-1-2-12/h3-7,12H,1-2,8-11H2,(H,32,35)(H,33,36).

What are the key properties of N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide?

N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide has a molecular weight of 580.79 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide is sourced from PubChem (CID 53477200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).