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

C31H26F9NO3 — CID 58897873

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide
SMILESC=C(OC)/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/C31H26F9NO3/c1-20(17-25(32)14-16-44-31(39,40)28(34)35)29(19-22-9-5-4-6-10-22,15-8-13-26(33)21(2)43-3)41-27(42)23-11-7-12-24(18-23)30(36,37)38/h4-18,28H,1-2,19H2,3H3,(H,41,42)/b15-8+,16-14+,25-17+,26-13+/t29-/m0/s1
InChIKeyYUTXDVLIDAIYIT-ALGXRLHDSA-N
MW631.54 g/mol
LogP8.78
Rot. Bonds14

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-methoxy-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-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58897873) has the molecular formula C31H26F9NO3 and a molecular weight of 631.54 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-methoxy-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-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide
PubChem CID58897873
Molecular FormulaC31H26F9NO3
Molecular Weight631.54 g/mol
Exact Mass631.18
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide
SMILESC=C(OC)/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/C31H26F9NO3/c1-20(17-25(32)14-16-44-31(39,40)28(34)35)29(19-22-9-5-4-6-10-22,15-8-13-26(33)21(2)43-3)41-27(42)23-11-7-12-24(18-23)30(36,37)38/h4-18,28H,1-2,19H2,3H3,(H,41,42)/b15-8+,16-14+,25-17+,26-13+/t29-/m0/s1
InChIKeyYUTXDVLIDAIYIT-ALGXRLHDSA-N
XLogP8.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.54
LogP ≤ 58.78
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'}

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

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Related Compounds

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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-methoxy-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-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide (CID 58897873) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-methoxy-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-3,10-difluoro-11-methoxy-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-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide is C=C(OC)/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-3,10-difluoro-11-methoxy-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YUTXDVLIDAIYIT-ALGXRLHDSA-N. The full InChI is InChI=1S/C31H26F9NO3/c1-20(17-25(32)14-16-44-31(39,40)28(34)35)29(19-22-9-5-4-6-10-22,15-8-13-26(33)21(2)43-3)41-27(42)23-11-7-12-24(18-23)30(36,37)38/h4-18,28H,1-2,19H2,3H3,(H,41,42)/b15-8+,16-14+,25-17+,26-13+/t29-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-11-methoxy-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-3,10-difluoro-11-methoxy-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 631.54 g/mol, XLogP of 8.78, 14 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-11-methoxy-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 58897873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).