N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide

C40H33F8N3O6 — CID 173057449

About N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide

N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide (PubChem CID 173057449) has the molecular formula C40H33F8N3O6 and a molecular weight of 803.70 g/mol. Its IUPAC name is N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide.

Molecular Properties

• Compound Name: N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide
• PubChem CID: 173057449
• Molecular Formula: C40H33F8N3O6
• Molecular Weight: 803.70 g/mol
• Exact Mass: 803.22
• IUPAC Name: N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide
• SMILES: O=C(Cc1ccccc1)C(C(=O)N(C(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F)C(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F)c1ccccc1
• InChI: InChI=1S/C40H33F8N3O6/c41-26-15-17-29(56-39(45)46)32(34(26)43)36(49-54-20-23-11-12-23)51(38(53)31(25-9-5-2-6-10-25)28(52)19-22-7-3-1-4-8-22)37(50-55-21-24-13-14-24)33-30(57-40(47)48)18-16-27(42)35(33)44/h1-10,15-18,23-24,31,39-40H,11-14,19-21H2
• InChIKey: HQCWYEJKNXTQDK-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 99.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.70
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide?

The IUPAC name of N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide (CID 173057449) is N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide.

What is the SMILES notation for N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide?

The canonical SMILES for N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide is O=C(Cc1ccccc1)C(C(=O)N(C(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F)C(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F)c1ccccc1.

What is the InChIKey of N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide?

The InChIKey is HQCWYEJKNXTQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F8N3O6/c41-26-15-17-29(56-39(45)46)32(34(26)43)36(49-54-20-23-11-12-23)51(38(53)31(25-9-5-2-6-10-25)28(52)19-22-7-3-1-4-8-22)37(50-55-21-24-13-14-24)33-30(57-40(47)48)18-16-27(42)35(33)44/h1-10,15-18,23-24,31,39-40H,11-14,19-21H2.

What are the key properties of N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide?

N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide has a molecular weight of 803.70 g/mol, XLogP of 8.75, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide is sourced from PubChem (CID 173057449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).