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

C31H22F13NO2 — CID 58898102

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=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)C(F)(F)F
InChIInChI=1S/C31H22F13NO2/c1-18(15-22(32)12-14-47-31(43,44)27(35)36)28(17-20-7-4-3-5-8-20,13-6-9-24(33)19(2)29(37,38)39)45-26(46)21-10-11-25(34)23(16-21)30(40,41)42/h3-16,27H,1-2,17H2,(H,45,46)/b13-6+,14-12+,22-15+,24-9+/t28-/m0/s1
InChIKeyVDPYJKMQNRNMRX-FSKJAFSYSA-N
MW687.50 g/mol
LogP9.88
Rot. Bonds13

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58898102) has the molecular formula C31H22F13NO2 and a molecular weight of 687.50 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58898102
Molecular FormulaC31H22F13NO2
Molecular Weight687.50 g/mol
Exact Mass687.14
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=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)C(F)(F)F
InChIInChI=1S/C31H22F13NO2/c1-18(15-22(32)12-14-47-31(43,44)27(35)36)28(17-20-7-4-3-5-8-20,13-6-9-24(33)19(2)29(37,38)39)45-26(46)21-10-11-25(34)23(16-21)30(40,41)42/h3-16,27H,1-2,17H2,(H,45,46)/b13-6+,14-12+,22-15+,24-9+/t28-/m0/s1
InChIKeyVDPYJKMQNRNMRX-FSKJAFSYSA-N
XLogP9.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.50
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58898102) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is 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)C(F)(F)F.
What is the InChIKey of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is VDPYJKMQNRNMRX-FSKJAFSYSA-N. The full InChI is InChI=1S/C31H22F13NO2/c1-18(15-22(32)12-14-47-31(43,44)27(35)36)28(17-20-7-4-3-5-8-20,13-6-9-24(33)19(2)29(37,38)39)45-26(46)21-10-11-25(34)23(16-21)30(40,41)42/h3-16,27H,1-2,17H2,(H,45,46)/b13-6+,14-12+,22-15+,24-9+/t28-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 687.50 g/mol, XLogP of 9.88, 13 rotatable bonds, 1 hydrogen bond donors, and 2 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-1-(1,1,2,2-tetrafluoroethoxy)-11-(trifluoromethyl)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58898102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).