N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

C35H25ClF11N3O8 — CID 87316609

About N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 87316609) has the molecular formula C35H25ClF11N3O8 and a molecular weight of 860.03 g/mol. Its IUPAC name is N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
• PubChem CID: 87316609
• Molecular Formula: C35H25ClF11N3O8
• Molecular Weight: 860.03 g/mol
• Exact Mass: 859.12
• IUPAC Name: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1.O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C18H16F3NO4.C17H9ClF8N2O4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21;18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h3-9,11H,10H2,1-2H3;1-6,14H,(H2,27,28,29,30)/b14-11+
• InChIKey: ITNXASIQCUYXGW-JHGYPSGKSA-N
• XLogP: 9.22
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.03
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?

The IUPAC name of N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (CID 87316609) is N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

What is the SMILES notation for N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?

The canonical SMILES for N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1.O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1.

What is the InChIKey of N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?

The InChIKey is ITNXASIQCUYXGW-JHGYPSGKSA-N. The full InChI is InChI=1S/C18H16F3NO4.C17H9ClF8N2O4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21;18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h3-9,11H,10H2,1-2H3;1-6,14H,(H2,27,28,29,30)/b14-11+;.

What are the key properties of N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?

N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 860.03 g/mol, XLogP of 9.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 87316609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).