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

C32H24F13NO3 — CID 58897950

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=C(OCC(F)(F)F)/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
InChIInChI=1S/C32H24F13NO3/c1-19(15-23(33)12-14-49-32(44,45)28(36)37)29(17-21-7-4-3-5-8-21,13-6-9-25(34)20(2)48-18-30(38,39)40)46-27(47)22-10-11-26(35)24(16-22)31(41,42)43/h3-16,28H,1-2,17-18H2,(H,46,47)/b13-6+,14-12+,23-15+,25-9+/t29-/m0/s1
InChIKeyKHRNADOEYFCVER-HCVCEIQJSA-N
MW717.52 g/mol
LogP9.86
Rot. Bonds15

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58897950) has the molecular formula C32H24F13NO3 and a molecular weight of 717.52 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58897950
Molecular FormulaC32H24F13NO3
Molecular Weight717.52 g/mol
Exact Mass717.15
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=C(OCC(F)(F)F)/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
InChIInChI=1S/C32H24F13NO3/c1-19(15-23(33)12-14-49-32(44,45)28(36)37)29(17-21-7-4-3-5-8-21,13-6-9-25(34)20(2)48-18-30(38,39)40)46-27(47)22-10-11-26(35)24(16-22)31(41,42)43/h3-16,28H,1-2,17-18H2,(H,46,47)/b13-6+,14-12+,23-15+,25-9+/t29-/m0/s1
InChIKeyKHRNADOEYFCVER-HCVCEIQJSA-N
XLogP9.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.52
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58897950) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is C=C(OCC(F)(F)F)/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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is KHRNADOEYFCVER-HCVCEIQJSA-N. The full InChI is InChI=1S/C32H24F13NO3/c1-19(15-23(33)12-14-49-32(44,45)28(36)37)29(17-21-7-4-3-5-8-21,13-6-9-25(34)20(2)48-18-30(38,39)40)46-27(47)22-10-11-26(35)24(16-22)31(41,42)43/h3-16,28H,1-2,17-18H2,(H,46,47)/b13-6+,14-12+,23-15+,25-9+/t29-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 717.52 g/mol, XLogP of 9.86, 15 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-1-(1,1,2,2-tetrafluoroethoxy)-11-(2,2,2-trifluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58897950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).