N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide

C33H29F10NO3 — CID 58897839

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58897839) has the molecular formula C33H29F10NO3 and a molecular weight of 677.58 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58897839
• Molecular Formula: C33H29F10NO3
• Molecular Weight: 677.58 g/mol
• Exact Mass: 677.20
• IUPAC Name: N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: C=C(OCCC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
• InChI: InChI=1S/C33H29F10NO3/c1-4-16-46-22(3)27(35)11-8-15-31(20-23-9-6-5-7-10-23,21(2)18-25(34)14-17-47-33(42,43)30(37)38)44-29(45)24-12-13-28(36)26(19-24)32(39,40)41/h5-15,17-19,30H,2-4,16,20H2,1H3,(H,44,45)/b15-8+,17-14+,25-18+,27-11+/t31-/m0/s1
• InChIKey: UGBDKLIKMXUJFC-IRAZZHTNSA-N
• XLogP: 9.70
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.58
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58897839) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is C=C(OCCC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F.

What is the InChIKey of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is UGBDKLIKMXUJFC-IRAZZHTNSA-N. The full InChI is InChI=1S/C33H29F10NO3/c1-4-16-46-22(3)27(35)11-8-15-31(20-23-9-6-5-7-10-23,21(2)18-25(34)14-17-47-33(42,43)30(37)38)44-29(45)24-12-13-28(36)26(19-24)32(39,40)41/h5-15,17-19,30H,2-4,16,20H2,1H3,(H,44,45)/b15-8+,17-14+,25-18+,27-11+/t31-/m0/s1.

What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 677.58 g/mol, XLogP of 9.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propoxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58897839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).