(1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate

C26H21Cl2F4N3O5 — CID 178068323

About (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate

(1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate (PubChem CID 178068323) has the molecular formula C26H21Cl2F4N3O5 and a molecular weight of 602.37 g/mol. Its IUPAC name is (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate
• PubChem CID: 178068323
• Molecular Formula: C26H21Cl2F4N3O5
• Molecular Weight: 602.37 g/mol
• Exact Mass: 601.08
• IUPAC Name: (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate
• SMILES: COC(C)N(C(=O)OC1(C#N)CC1)C(=O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C26H21Cl2F4N3O5/c1-13-8-15(4-5-17(13)22(36)35(14(2)38-3)23(37)39-24(12-33)6-7-24)20-11-25(40-34-20,26(30,31)32)16-9-18(27)21(29)19(28)10-16/h4-5,8-10,14H,6-7,11H2,1-3H3
• InChIKey: FWCYUKGIPJLEHY-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.37
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate?

The IUPAC name of (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate (CID 178068323) is (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate.

What is the SMILES notation for (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate?

The canonical SMILES for (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate is COC(C)N(C(=O)OC1(C#N)CC1)C(=O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate?

The InChIKey is FWCYUKGIPJLEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F4N3O5/c1-13-8-15(4-5-17(13)22(36)35(14(2)38-3)23(37)39-24(12-33)6-7-24)20-11-25(40-34-20,26(30,31)32)16-9-18(27)21(29)19(28)10-16/h4-5,8-10,14H,6-7,11H2,1-3H3.

What are the key properties of (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate?

(1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate has a molecular weight of 602.37 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropyl) N-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(1-methoxyethyl)carbamate is sourced from PubChem (CID 178068323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).