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

C32H28F9NO3 — CID 58897929

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide
SMILESC=C(OCC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C32H28F9NO3/c1-4-44-22(3)27(34)14-9-16-30(20-23-10-6-5-7-11-23,21(2)18-26(33)15-17-45-32(40,41)29(35)36)42-28(43)24-12-8-13-25(19-24)31(37,38)39/h5-19,29H,2-4,20H2,1H3,(H,42,43)/b16-9+,17-15+,26-18+,27-14+/t30-/m0/s1
InChIKeyFVDUBYSMXYBUSQ-AHWNIPPMSA-N
MW645.56 g/mol
LogP9.17
Rot. Bonds15

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

N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58897929) has the molecular formula C32H28F9NO3 and a molecular weight of 645.56 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide
PubChem CID58897929
Molecular FormulaC32H28F9NO3
Molecular Weight645.56 g/mol
Exact Mass645.19
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide
SMILESC=C(OCC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C32H28F9NO3/c1-4-44-22(3)27(34)14-9-16-30(20-23-10-6-5-7-11-23,21(2)18-26(33)15-17-45-32(40,41)29(35)36)42-28(43)24-12-8-13-25(19-24)31(37,38)39/h5-19,29H,2-4,20H2,1H3,(H,42,43)/b16-9+,17-15+,26-18+,27-14+/t30-/m0/s1
InChIKeyFVDUBYSMXYBUSQ-AHWNIPPMSA-N
XLogP9.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.56
LogP ≤ 59.17
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-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide (CID 58897929) is N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide is C=C(OCC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1cccc(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-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FVDUBYSMXYBUSQ-AHWNIPPMSA-N. The full InChI is InChI=1S/C32H28F9NO3/c1-4-44-22(3)27(34)14-9-16-30(20-23-10-6-5-7-11-23,21(2)18-26(33)15-17-45-32(40,41)29(35)36)42-28(43)24-12-8-13-25(19-24)31(37,38)39/h5-19,29H,2-4,20H2,1H3,(H,42,43)/b16-9+,17-15+,26-18+,27-14+/t30-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide?
N-[(1E,3E,6R,7E,9E)-6-benzyl-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 645.56 g/mol, XLogP of 9.17, 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-11-ethoxy-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58897929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).