N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C34H30F11NO3 — CID 58897919

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESC=C(OCC1CC1(F)F)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)C1=CC(C(F)(F)F)=CCC1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C34H30F11NO3/c1-21(16-27(35)13-15-49-34(44,45)30(37)38)31(18-23-8-4-3-5-9-23,46-29(47)24-10-6-11-25(17-24)33(41,42)43)14-7-12-28(36)22(2)48-20-26-19-32(26,39)40/h3-5,7-9,11-17,26,30H,1-2,6,10,18-20H2,(H,46,47)/b14-7+,15-13+,27-16+,28-12+/t26?,31-/m0/s1
InChIKeyHHJXFTGVXRVYAU-JWVHLLJBSA-N
MW709.60 g/mol
LogP9.69
Rot. Bonds16

About N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 58897919) has the molecular formula C34H30F11NO3 and a molecular weight of 709.60 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID58897919
Molecular FormulaC34H30F11NO3
Molecular Weight709.60 g/mol
Exact Mass709.21
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESC=C(OCC1CC1(F)F)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)C1=CC(C(F)(F)F)=CCC1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C34H30F11NO3/c1-21(16-27(35)13-15-49-34(44,45)30(37)38)31(18-23-8-4-3-5-9-23,46-29(47)24-10-6-11-25(17-24)33(41,42)43)14-7-12-28(36)22(2)48-20-26-19-32(26,39)40/h3-5,7-9,11-17,26,30H,1-2,6,10,18-20H2,(H,46,47)/b14-7+,15-13+,27-16+,28-12+/t26?,31-/m0/s1
InChIKeyHHJXFTGVXRVYAU-JWVHLLJBSA-N
XLogP9.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.60
LogP ≤ 59.69
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-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 58897919) is N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is C=C(OCC1CC1(F)F)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)C1=CC(C(F)(F)F)=CCC1)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-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is HHJXFTGVXRVYAU-JWVHLLJBSA-N. The full InChI is InChI=1S/C34H30F11NO3/c1-21(16-27(35)13-15-49-34(44,45)30(37)38)31(18-23-8-4-3-5-9-23,46-29(47)24-10-6-11-25(17-24)33(41,42)43)14-7-12-28(36)22(2)48-20-26-19-32(26,39)40/h3-5,7-9,11-17,26,30H,1-2,6,10,18-20H2,(H,46,47)/b14-7+,15-13+,27-16+,28-12+/t26?,31-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-[(1E,3E,6R,7E,9E)-6-benzyl-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 709.60 g/mol, XLogP of 9.69, 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-11-[(2,2-difluorocyclopropyl)methoxy]-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 58897919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).