4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide

C24H18Cl2F7N3O3 — CID 178068313

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide (PubChem CID 178068313) has the molecular formula C24H18Cl2F7N3O3 and a molecular weight of 600.32 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide
• PubChem CID: 178068313
• Molecular Formula: C24H18Cl2F7N3O3
• Molecular Weight: 600.32 g/mol
• Exact Mass: 599.06
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC(=O)NCC1(C(F)(F)F)CC1
• InChI: InChI=1S/C24H18Cl2F7N3O3/c1-11-6-12(2-3-14(11)19(37)35-20(38)34-10-21(4-5-21)23(28,29)30)17-9-22(39-36-17,24(31,32)33)13-7-15(25)18(27)16(26)8-13/h2-3,6-8H,4-5,9-10H2,1H3,(H2,34,35,37,38)
• InChIKey: LITPLZWAXWSFGU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.32
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide?

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide (CID 178068313) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide.

What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide?

The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide is Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC(=O)NCC1(C(F)(F)F)CC1.

What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide?

The InChIKey is LITPLZWAXWSFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F7N3O3/c1-11-6-12(2-3-14(11)19(37)35-20(38)34-10-21(4-5-21)23(28,29)30)17-9-22(39-36-17,24(31,32)33)13-7-15(25)18(27)16(26)8-13/h2-3,6-8H,4-5,9-10H2,1H3,(H2,34,35,37,38).

What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide?

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide has a molecular weight of 600.32 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide is sourced from PubChem (CID 178068313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).