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

C33H29F10NO3 — CID 58897965

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC=C(OC(C)C)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C33H29F10NO3/c1-20(2)47-22(4)28(36)11-8-13-31(19-23-9-6-5-7-10-23,21(3)15-26(34)12-14-46-33(42,43)30(37)38)44-29(45)24-16-25(32(39,40)41)18-27(35)17-24/h5-18,20,30H,3-4,19H2,1-2H3,(H,44,45)/b13-8+,14-12+,26-15+,28-11+/t31-/m0/s1
InChIKeyGOSHDAUWCQUGQY-ICLZIJIUSA-N
MW677.58 g/mol
LogP9.70
Rot. Bonds15

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

N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 58897965) has the molecular formula C33H29F10NO3 and a molecular weight of 677.58 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID58897965
Molecular FormulaC33H29F10NO3
Molecular Weight677.58 g/mol
Exact Mass677.20
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC=C(OC(C)C)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C33H29F10NO3/c1-20(2)47-22(4)28(36)11-8-13-31(19-23-9-6-5-7-10-23,21(3)15-26(34)12-14-46-33(42,43)30(37)38)44-29(45)24-16-25(32(39,40)41)18-27(35)17-24/h5-18,20,30H,3-4,19H2,1-2H3,(H,44,45)/b13-8+,14-12+,26-15+,28-11+/t31-/m0/s1
InChIKeyGOSHDAUWCQUGQY-ICLZIJIUSA-N
XLogP9.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.58
LogP ≤ 59.70
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-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 58897965) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C=C(OC(C)C)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1cc(F)cc(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-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GOSHDAUWCQUGQY-ICLZIJIUSA-N. The full InChI is InChI=1S/C33H29F10NO3/c1-20(2)47-22(4)28(36)11-8-13-31(19-23-9-6-5-7-10-23,21(3)15-26(34)12-14-46-33(42,43)30(37)38)44-29(45)24-16-25(32(39,40)41)18-27(35)17-24/h5-18,20,30H,3-4,19H2,1-2H3,(H,44,45)/b13-8+,14-12+,26-15+,28-11+/t31-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 677.58 g/mol, XLogP of 9.70, 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-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58897965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).