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

C34H31F10NO3 — CID 58898128

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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)/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/C34H31F10NO3/c1-21(2)20-47-23(4)28(36)11-8-15-32(19-24-9-6-5-7-10-24,22(3)17-26(35)14-16-48-34(43,44)31(38)39)45-30(46)25-12-13-29(37)27(18-25)33(40,41)42/h5-18,21,31H,3-4,19-20H2,1-2H3,(H,45,46)/b15-8+,16-14+,26-17+,28-11+/t32-/m0/s1
InChIKeyAQBQLXFPMMDNEC-IGCXUQDRSA-N
MW691.61 g/mol
LogP9.95
Rot. Bonds16

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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-5-methylidene-11-(2-methylpropoxy)-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58898128) has the molecular formula C34H31F10NO3 and a molecular weight of 691.61 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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-5-methylidene-11-(2-methylpropoxy)-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58898128
Molecular FormulaC34H31F10NO3
Molecular Weight691.61 g/mol
Exact Mass691.21
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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)/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/C34H31F10NO3/c1-21(2)20-47-23(4)28(36)11-8-15-32(19-24-9-6-5-7-10-24,22(3)17-26(35)14-16-48-34(43,44)31(38)39)45-30(46)25-12-13-29(37)27(18-25)33(40,41)42/h5-18,21,31H,3-4,19-20H2,1-2H3,(H,45,46)/b15-8+,16-14+,26-17+,28-11+/t32-/m0/s1
InChIKeyAQBQLXFPMMDNEC-IGCXUQDRSA-N
XLogP9.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.61
LogP ≤ 59.95
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-11-(2-methylpropoxy)-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-5-methylidene-11-(2-methylpropoxy)-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58898128) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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-5-methylidene-11-(2-methylpropoxy)-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-5-methylidene-11-(2-methylpropoxy)-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)/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-11-(2-methylpropoxy)-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is AQBQLXFPMMDNEC-IGCXUQDRSA-N. The full InChI is InChI=1S/C34H31F10NO3/c1-21(2)20-47-23(4)28(36)11-8-15-32(19-24-9-6-5-7-10-24,22(3)17-26(35)14-16-48-34(43,44)31(38)39)45-30(46)25-12-13-29(37)27(18-25)33(40,41)42/h5-18,21,31H,3-4,19-20H2,1-2H3,(H,45,46)/b15-8+,16-14+,26-17+,28-11+/t32-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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-5-methylidene-11-(2-methylpropoxy)-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 691.61 g/mol, XLogP of 9.95, 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-3,10-difluoro-5-methylidene-11-(2-methylpropoxy)-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 58898128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).