methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate

C33H24F10N2O4 — CID 87152065

About methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate

methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate (PubChem CID 87152065) has the molecular formula C33H24F10N2O4 and a molecular weight of 702.55 g/mol. Its IUPAC name is methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate
• PubChem CID: 87152065
• Molecular Formula: C33H24F10N2O4
• Molecular Weight: 702.55 g/mol
• Exact Mass: 702.16
• IUPAC Name: methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate
• SMILES: COC(=O)N(F)Cc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1
• InChI: InChI=1S/C33H24F10N2O4/c1-48-30(47)45(43)18-20-8-5-9-22(12-20)31(17-19-6-3-2-4-7-19,23-14-24(34)16-25(15-23)49-33(41,42)29(36)37)44-28(46)21-10-11-27(35)26(13-21)32(38,39)40/h2-16,29H,17-18H2,1H3,(H,44,46)
• InChIKey: WAVHSXISJLZSME-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.55
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

The IUPAC name of methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate (CID 87152065) is methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

The canonical SMILES for methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate is COC(=O)N(F)Cc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1.

What is the InChIKey of methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

The InChIKey is WAVHSXISJLZSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F10N2O4/c1-48-30(47)45(43)18-20-8-5-9-22(12-20)31(17-19-6-3-2-4-7-19,23-14-24(34)16-25(15-23)49-33(41,42)29(36)37)44-28(46)21-10-11-27(35)26(13-21)32(38,39)40/h2-16,29H,17-18H2,1H3,(H,44,46).

What are the key properties of methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate has a molecular weight of 702.55 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 87152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).