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

C35H33F10NO4 — CID 58897942

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=C(OCC(C)(C)CO)/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/C35H33F10NO4/c1-22(17-26(36)14-16-50-35(44,45)31(39)40)33(19-24-9-6-5-7-10-24,15-8-11-28(37)23(2)49-21-32(3,4)20-47)46-30(48)25-12-13-29(38)27(18-25)34(41,42)43/h5-18,31,47H,1-2,19-21H2,3-4H3,(H,46,48)/b15-8+,16-14+,26-17+,28-11+/t33-/m0/s1
InChIKeyBRFCNCNUZWPKOM-IWDYVOPYSA-N
MW721.63 g/mol
LogP9.31
Rot. Bonds17

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58897942) has the molecular formula C35H33F10NO4 and a molecular weight of 721.63 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58897942
Molecular FormulaC35H33F10NO4
Molecular Weight721.63 g/mol
Exact Mass721.22
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=C(OCC(C)(C)CO)/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/C35H33F10NO4/c1-22(17-26(36)14-16-50-35(44,45)31(39)40)33(19-24-9-6-5-7-10-24,15-8-11-28(37)23(2)49-21-32(3,4)20-47)46-30(48)25-12-13-29(38)27(18-25)34(41,42)43/h5-18,31,47H,1-2,19-21H2,3-4H3,(H,46,48)/b15-8+,16-14+,26-17+,28-11+/t33-/m0/s1
InChIKeyBRFCNCNUZWPKOM-IWDYVOPYSA-N
XLogP9.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.63
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58897942) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is C=C(OCC(C)(C)CO)/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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is BRFCNCNUZWPKOM-IWDYVOPYSA-N. The full InChI is InChI=1S/C35H33F10NO4/c1-22(17-26(36)14-16-50-35(44,45)31(39)40)33(19-24-9-6-5-7-10-24,15-8-11-28(37)23(2)49-21-32(3,4)20-47)46-30(48)25-12-13-29(38)27(18-25)34(41,42)43/h5-18,31,47H,1-2,19-21H2,3-4H3,(H,46,48)/b15-8+,16-14+,26-17+,28-11+/t33-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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 721.63 g/mol, XLogP of 9.31, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-(3-hydroxy-2,2-dimethylpropoxy)-5-methylidene-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 58897942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).