[1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C22H25F3N2O6 — CID 174982858

About [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174982858) has the molecular formula C22H25F3N2O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174982858
• Molecular Formula: C22H25F3N2O6
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.17
• IUPAC Name: [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)F
• InChI: InChI=1S/C22H25F3N2O6/c1-22(2,3)9-15(32-21(26)29)17-16(18(23)28)27-19(33-17)12-6-7-13(31-20(24)25)14(8-12)30-10-11-4-5-11/h6-8,11,15,20H,4-5,9-10H2,1-3H3,(H2,26,29)
• InChIKey: AJEBAQGQLVQHIT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 113.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174982858) is [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CC(C)(C)CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)F.

What is the InChIKey of [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is AJEBAQGQLVQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6/c1-22(2,3)9-15(32-21(26)29)17-16(18(23)28)27-19(33-17)12-6-7-13(31-20(24)25)14(8-12)30-10-11-4-5-11/h6-8,11,15,20H,4-5,9-10H2,1-3H3,(H2,26,29).

What are the key properties of [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 470.44 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-carbonofluoridoyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174982858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).